acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine

C45H45ClIN17O6 — CID 159358393

IUPACacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine
SMILESCC#N.CO.Nc1ccncc1.Nc1cnccc1Nc1ccncc1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccncc1.O=c1[nH]c2cnccc2n1-c1ccncc1.[2H]CI
InChIInChI=1S/C11H8N4O.C10H8N4O2.C10H10N4.C5H3ClN2O2.C5H6N2.C2H3N.CH3I.CH4O/c16-11-14-9-7-13-6-3-10(9)15(11)8-1-4-12-5-2-8;15-14(16)10-7-12-6-3-9(10)13-8-1-4-11-5-2-8;11-9-7-13-6-3-10(9)14-8-1-4-12-5-2-8;6-4-1-2-7-3-5(4)8(9)10;6-5-1-3-7-4-2-5;1-2-3;2*1-2/h1-7H,(H,14,16);1-7H,(H,11,12,13);1-7H,11H2,(H,12,13,14);1-3H;1-4H,(H2,6,7);1H3;1H3;2H,1H3/i;;;;;;1D;
InChIKeyLIFHMRKHDODOKZ-IDEIXCOCSA-N
MW1083.33 g/mol
LogP8.54
Rot. Bonds7

About acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine

acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine (PubChem CID 159358393) has the molecular formula C45H45ClIN17O6 and a molecular weight of 1083.33 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine.

Molecular Properties

Compound Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine
PubChem CID159358393
Molecular FormulaC45H45ClIN17O6
Molecular Weight1083.33 g/mol
Exact Mass1082.25
IUPAC Nameacetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine
SMILESCC#N.CO.Nc1ccncc1.Nc1cnccc1Nc1ccncc1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccncc1.O=c1[nH]c2cnccc2n1-c1ccncc1.[2H]CI
InChIInChI=1S/C11H8N4O.C10H8N4O2.C10H10N4.C5H3ClN2O2.C5H6N2.C2H3N.CH3I.CH4O/c16-11-14-9-7-13-6-3-10(9)15(11)8-1-4-12-5-2-8;15-14(16)10-7-12-6-3-9(10)13-8-1-4-11-5-2-8;11-9-7-13-6-3-10(9)14-8-1-4-12-5-2-8;6-4-1-2-7-3-5(4)8(9)10;6-5-1-3-7-4-2-5;1-2-3;2*1-2/h1-7H,(H,14,16);1-7H,(H,11,12,13);1-7H,11H2,(H,12,13,14);1-3H;1-4H,(H2,6,7);1H3;1H3;2H,1H3/i;;;;;;1D;
InChIKeyLIFHMRKHDODOKZ-IDEIXCOCSA-N
XLogP8.54
TPSA347.31 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001083.33
LogP ≤ 58.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine?
The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine (CID 159358393) is acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine.
What is the SMILES notation for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine?
The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine is CC#N.CO.Nc1ccncc1.Nc1cnccc1Nc1ccncc1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccncc1.O=c1[nH]c2cnccc2n1-c1ccncc1.[2H]CI.
What is the InChIKey of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine?
The InChIKey is LIFHMRKHDODOKZ-IDEIXCOCSA-N. The full InChI is InChI=1S/C11H8N4O.C10H8N4O2.C10H10N4.C5H3ClN2O2.C5H6N2.C2H3N.CH3I.CH4O/c16-11-14-9-7-13-6-3-10(9)15(11)8-1-4-12-5-2-8;15-14(16)10-7-12-6-3-9(10)13-8-1-4-11-5-2-8;11-9-7-13-6-3-10(9)14-8-1-4-12-5-2-8;6-4-1-2-7-3-5(4)8(9)10;6-5-1-3-7-4-2-5;1-2-3;2*1-2/h1-7H,(H,14,16);1-7H,(H,11,12,13);1-7H,11H2,(H,12,13,14);1-3H;1-4H,(H2,6,7);1H3;1H3;2H,1H3/i;;;;;;1D;.
What are the key properties of acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine?
acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine has a molecular weight of 1083.33 g/mol, XLogP of 8.54, 7 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;4-chloro-3-nitropyridine;deuterio(iodo)methane;methanol;3-nitro-N-pyridin-4-ylpyridin-4-amine;pyridin-4-amine;1-pyridin-4-yl-3H-imidazo[4,5-c]pyridin-2-one;4-N-pyridin-4-ylpyridine-3,4-diamine is sourced from PubChem (CID 159358393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).