acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine

C43H63ClIN13O7 — CID 159406091

IUPACacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine
SMILESCC#N.CC1(N)CC1.CC1(Nc2ccncc2N)CC1.CC1(Nc2ccncc2[N+](=O)[O-])CC1.CC1(n2c(=O)[nH]c3cnccc32)CC1.CCO.CO.O=[N+]([O-])c1cnccc1Cl.[2H]CI
InChIInChI=1S/C10H11N3O.C9H11N3O2.C9H13N3.C5H3ClN2O2.C4H9N.C2H3N.C2H6O.CH3I.CH4O/c1-10(3-4-10)13-8-2-5-11-6-7(8)12-9(13)14;1-9(3-4-9)11-7-2-5-10-6-8(7)12(13)14;1-9(3-4-9)12-8-2-5-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-4(5)2-3-4;2*1-2-3;2*1-2/h2,5-6H,3-4H2,1H3,(H,12,14);2,5-6H,3-4H2,1H3,(H,10,11);2,5-6H,3-4,10H2,1H3,(H,11,12);1-3H;2-3,5H2,1H3;1H3;3H,2H2,1H3;1H3;2H,1H3/i;;;;;;;1D;
InChIKeyLNYVGQVHYBNSOK-UGXRQETCSA-N
MW1037.42 g/mol
LogP8.14
Rot. Bonds7

About acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine (PubChem CID 159406091) has the molecular formula C43H63ClIN13O7 and a molecular weight of 1037.42 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine.

Molecular Properties

Compound Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine
PubChem CID159406091
Molecular FormulaC43H63ClIN13O7
Molecular Weight1037.42 g/mol
Exact Mass1036.38
IUPAC Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine
SMILESCC#N.CC1(N)CC1.CC1(Nc2ccncc2N)CC1.CC1(Nc2ccncc2[N+](=O)[O-])CC1.CC1(n2c(=O)[nH]c3cnccc32)CC1.CCO.CO.O=[N+]([O-])c1cnccc1Cl.[2H]CI
InChIInChI=1S/C10H11N3O.C9H11N3O2.C9H13N3.C5H3ClN2O2.C4H9N.C2H3N.C2H6O.CH3I.CH4O/c1-10(3-4-10)13-8-2-5-11-6-7(8)12-9(13)14;1-9(3-4-9)11-7-2-5-10-6-8(7)12(13)14;1-9(3-4-9)12-8-2-5-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-4(5)2-3-4;2*1-2-3;2*1-2/h2,5-6H,3-4H2,1H3,(H,12,14);2,5-6H,3-4H2,1H3,(H,10,11);2,5-6H,3-4,10H2,1H3,(H,11,12);1-3H;2-3,5H2,1H3;1H3;3H,2H2,1H3;1H3;2H,1H3/i;;;;;;;1D;
InChIKeyLNYVGQVHYBNSOK-UGXRQETCSA-N
XLogP8.14
TPSA315.98 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001037.42
LogP ≤ 58.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine?
The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine (CID 159406091) is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine.
What is the SMILES notation for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine?
The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine is CC#N.CC1(N)CC1.CC1(Nc2ccncc2N)CC1.CC1(Nc2ccncc2[N+](=O)[O-])CC1.CC1(n2c(=O)[nH]c3cnccc32)CC1.CCO.CO.O=[N+]([O-])c1cnccc1Cl.[2H]CI.
What is the InChIKey of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine?
The InChIKey is LNYVGQVHYBNSOK-UGXRQETCSA-N. The full InChI is InChI=1S/C10H11N3O.C9H11N3O2.C9H13N3.C5H3ClN2O2.C4H9N.C2H3N.C2H6O.CH3I.CH4O/c1-10(3-4-10)13-8-2-5-11-6-7(8)12-9(13)14;1-9(3-4-9)11-7-2-5-10-6-8(7)12(13)14;1-9(3-4-9)12-8-2-5-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-4(5)2-3-4;2*1-2-3;2*1-2/h2,5-6H,3-4H2,1H3,(H,12,14);2,5-6H,3-4H2,1H3,(H,10,11);2,5-6H,3-4,10H2,1H3,(H,11,12);1-3H;2-3,5H2,1H3;1H3;3H,2H2,1H3;1H3;2H,1H3/i;;;;;;;1D;.
What are the key properties of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine?
acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine has a molecular weight of 1037.42 g/mol, XLogP of 8.14, 7 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methanol;1-methylcyclopropan-1-amine;1-(1-methylcyclopropyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylcyclopropyl)-3-nitropyridin-4-amine;4-N-(1-methylcyclopropyl)pyridine-3,4-diamine is sourced from PubChem (CID 159406091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).