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

C44H75ClIN13O7 — CID 159649717

IUPACacetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine
SMILESC.CC#N.CC(C)(C)N.CC(C)(C)Nc1ccncc1N.CC(C)(C)Nc1ccncc1[N+](=O)[O-].CC(C)(C)n1c(=O)[nH]c2cnccc21.CCO.CO.O=[N+]([O-])c1cnccc1Cl.[2H]CI
InChIInChI=1S/C10H13N3O.C9H13N3O2.C9H15N3.C5H3ClN2O2.C4H11N.C2H3N.C2H6O.CH3I.CH4O.CH4/c1-10(2,3)13-8-4-5-11-6-7(8)12-9(13)14;1-9(2,3)11-7-4-5-10-6-8(7)12(13)14;1-9(2,3)12-8-4-5-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-4(2,3)5;2*1-2-3;2*1-2;/h4-6H,1-3H3,(H,12,14);4-6H,1-3H3,(H,10,11);4-6H,10H2,1-3H3,(H,11,12);1-3H;5H2,1-3H3;1H3;3H,2H2,1H3;1H3;2H,1H3;1H4/i;;;;;;;1D;;
InChIKeyMRKBEBNNTQNQNE-SPKVUICESA-N
MW1061.53 g/mol
LogP9.77
Rot. Bonds4

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

acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine (PubChem CID 159649717) has the molecular formula C44H75ClIN13O7 and a molecular weight of 1061.53 g/mol. Its IUPAC name is acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine.

Molecular Properties

Compound Nameacetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine
PubChem CID159649717
Molecular FormulaC44H75ClIN13O7
Molecular Weight1061.53 g/mol
Exact Mass1060.47
IUPAC Nameacetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine
SMILESC.CC#N.CC(C)(C)N.CC(C)(C)Nc1ccncc1N.CC(C)(C)Nc1ccncc1[N+](=O)[O-].CC(C)(C)n1c(=O)[nH]c2cnccc21.CCO.CO.O=[N+]([O-])c1cnccc1Cl.[2H]CI
InChIInChI=1S/C10H13N3O.C9H13N3O2.C9H15N3.C5H3ClN2O2.C4H11N.C2H3N.C2H6O.CH3I.CH4O.CH4/c1-10(2,3)13-8-4-5-11-6-7(8)12-9(13)14;1-9(2,3)11-7-4-5-10-6-8(7)12(13)14;1-9(2,3)12-8-4-5-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-4(2,3)5;2*1-2-3;2*1-2;/h4-6H,1-3H3,(H,12,14);4-6H,1-3H3,(H,10,11);4-6H,10H2,1-3H3,(H,11,12);1-3H;5H2,1-3H3;1H3;3H,2H2,1H3;1H3;2H,1H3;1H4/i;;;;;;;1D;;
InChIKeyMRKBEBNNTQNQNE-SPKVUICESA-N
XLogP9.77
TPSA315.98 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001061.53
LogP ≤ 59.77
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'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine?
The IUPAC name of acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine (CID 159649717) is acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine.
What is the SMILES notation for acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine?
The canonical SMILES for acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine is C.CC#N.CC(C)(C)N.CC(C)(C)Nc1ccncc1N.CC(C)(C)Nc1ccncc1[N+](=O)[O-].CC(C)(C)n1c(=O)[nH]c2cnccc21.CCO.CO.O=[N+]([O-])c1cnccc1Cl.[2H]CI.
What is the InChIKey of acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine?
The InChIKey is MRKBEBNNTQNQNE-SPKVUICESA-N. The full InChI is InChI=1S/C10H13N3O.C9H13N3O2.C9H15N3.C5H3ClN2O2.C4H11N.C2H3N.C2H6O.CH3I.CH4O.CH4/c1-10(2,3)13-8-4-5-11-6-7(8)12-9(13)14;1-9(2,3)11-7-4-5-10-6-8(7)12(13)14;1-9(2,3)12-8-4-5-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-4(2,3)5;2*1-2-3;2*1-2;/h4-6H,1-3H3,(H,12,14);4-6H,1-3H3,(H,10,11);4-6H,10H2,1-3H3,(H,11,12);1-3H;5H2,1-3H3;1H3;3H,2H2,1H3;1H3;2H,1H3;1H4/i;;;;;;;1D;;.
What are the key properties of acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine?
acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine has a molecular weight of 1061.53 g/mol, XLogP of 9.77, 4 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;1-tert-butyl-3H-imidazo[4,5-c]pyridin-2-one;N-tert-butyl-3-nitropyridin-4-amine;4-N-tert-butylpyridine-3,4-diamine;4-chloro-3-nitropyridine;deuterio(iodo)methane;ethanol;methane;methanol;2-methylpropan-2-amine is sourced from PubChem (CID 159649717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).