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

C49H45Cl5IN13O6 — CID 159503046

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

acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol (PubChem CID 159503046) has the molecular formula C49H45Cl5IN13O6 and a molecular weight of 1217.16 g/mol. Its IUPAC name is acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol.

Molecular Properties

• Compound Name: acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol
• PubChem CID: 159503046
• Molecular Formula: C49H45Cl5IN13O6
• Molecular Weight: 1217.16 g/mol
• Exact Mass: 1214.12
• IUPAC Name: acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol
• SMILES: CC#N.CO.Nc1ccc(Cl)cc1.Nc1cnccc1Nc1ccc(Cl)cc1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccc(Cl)cc1.O=c1[nH]c2cnccc2n1-c1ccc(Cl)cc1.[2H]CI
• InChI: InChI=1S/C12H8ClN3O.C11H8ClN3O2.C11H10ClN3.C6H6ClN.C5H3ClN2O2.C2H3N.CH3I.CH4O/c13-8-1-3-9(4-2-8)16-11-5-6-14-7-10(11)15-12(16)17;12-8-1-3-9(4-2-8)14-10-5-6-13-7-11(10)15(16)17;12-8-1-3-9(4-2-8)15-11-5-6-14-7-10(11)13;7-5-1-3-6(8)4-2-5;6-4-1-2-7-3-5(4)8(9)10;1-2-3;2*1-2/h1-7H,(H,15,17);1-7H,(H,13,14);1-7H,13H2,(H,14,15);1-4H,8H2;1-3H;1H3;1H3;2H,1H3/i;;;;;;1D
• InChIKey: LZQCSFINYFCNMT-IDEIXCOCSA-N
• XLogP: 13.57
• TPSA: 295.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.16
LogP ≤ 5	13.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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'}

Frequently Asked Questions

What is the IUPAC name of acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol?

The IUPAC name of acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol (CID 159503046) is acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol.

What is the SMILES notation for acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol?

The canonical SMILES for acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol is CC#N.CO.Nc1ccc(Cl)cc1.Nc1cnccc1Nc1ccc(Cl)cc1.O=[N+]([O-])c1cnccc1Cl.O=[N+]([O-])c1cnccc1Nc1ccc(Cl)cc1.O=c1[nH]c2cnccc2n1-c1ccc(Cl)cc1.[2H]CI.

What is the InChIKey of acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol?

The InChIKey is LZQCSFINYFCNMT-IDEIXCOCSA-N. The full InChI is InChI=1S/C12H8ClN3O.C11H8ClN3O2.C11H10ClN3.C6H6ClN.C5H3ClN2O2.C2H3N.CH3I.CH4O/c13-8-1-3-9(4-2-8)16-11-5-6-14-7-10(11)15-12(16)17;12-8-1-3-9(4-2-8)14-10-5-6-13-7-11(10)15(16)17;12-8-1-3-9(4-2-8)15-11-5-6-14-7-10(11)13;7-5-1-3-6(8)4-2-5;6-4-1-2-7-3-5(4)8(9)10;1-2-3;2*1-2/h1-7H,(H,15,17);1-7H,(H,13,14);1-7H,13H2,(H,14,15);1-4H,8H2;1-3H;1H3;1H3;2H,1H3/i;;;;;;1D;.

What are the key properties of acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol?

acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol has a molecular weight of 1217.16 g/mol, XLogP of 13.57, 7 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;4-chloroaniline;4-chloro-3-nitropyridine;1-(4-chlorophenyl)-3H-imidazo[4,5-c]pyridin-2-one;N-(4-chlorophenyl)-3-nitropyridin-4-amine;4-N-(4-chlorophenyl)pyridine-3,4-diamine;deuterio(iodo)methane;methanol is sourced from PubChem (CID 159503046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).