acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine

C40H46ClN21O6 — CID 159298518

About acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine

acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine (PubChem CID 159298518) has the molecular formula C40H46ClN21O6 and a molecular weight of 952.40 g/mol. Its IUPAC name is acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine.

Molecular Properties

• Compound Name: acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine
• PubChem CID: 159298518
• Molecular Formula: C40H46ClN21O6
• Molecular Weight: 952.40 g/mol
• Exact Mass: 951.36
• IUPAC Name: acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine
• SMILES: CC#N.CO.Cn1ccnc1-n1c(=O)[nH]c2cnccc21.Cn1ccnc1N.Cn1ccnc1Nc1ccncc1N.Cn1ccnc1Nc1ccncc1[N+](=O)[O-].O=[N+]([O-])c1cnccc1Cl
• InChI: InChI=1S/C10H9N5O.C9H9N5O2.C9H11N5.C5H3ClN2O2.C4H7N3.C2H3N.CH4O/c1-14-5-4-12-9(14)15-8-2-3-11-6-7(8)13-10(15)16;1-13-5-4-11-9(13)12-7-2-3-10-6-8(7)14(15)16;1-14-5-4-12-9(14)13-8-2-3-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-7-3-2-6-4(7)5;1-2-3;1-2/h2-6H,1H3,(H,13,16);2-6H,1H3,(H,10,11,12);2-6H,10H2,1H3,(H,11,12,13);1-3H;2-3H,1H3,(H2,5,6);1H3;2H,1H3
• InChIKey: LBAMRCRWEOCMFI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 367.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.40
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'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-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine?

The IUPAC name of acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine (CID 159298518) is acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine.

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

The canonical SMILES for acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine is CC#N.CO.Cn1ccnc1-n1c(=O)[nH]c2cnccc21.Cn1ccnc1N.Cn1ccnc1Nc1ccncc1N.Cn1ccnc1Nc1ccncc1[N+](=O)[O-].O=[N+]([O-])c1cnccc1Cl.

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

The InChIKey is LBAMRCRWEOCMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O.C9H9N5O2.C9H11N5.C5H3ClN2O2.C4H7N3.C2H3N.CH4O/c1-14-5-4-12-9(14)15-8-2-3-11-6-7(8)13-10(15)16;1-13-5-4-11-9(13)12-7-2-3-10-6-8(7)14(15)16;1-14-5-4-12-9(14)13-8-2-3-11-6-7(8)10;6-4-1-2-7-3-5(4)8(9)10;1-7-3-2-6-4(7)5;1-2-3;1-2/h2-6H,1H3,(H,13,16);2-6H,1H3,(H,10,11,12);2-6H,10H2,1H3,(H,11,12,13);1-3H;2-3H,1H3,(H2,5,6);1H3;2H,1H3.

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

acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine has a molecular weight of 952.40 g/mol, XLogP of 4.84, 7 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;4-chloro-3-nitropyridine;methanol;1-methylimidazol-2-amine;1-(1-methylimidazol-2-yl)-3H-imidazo[4,5-c]pyridin-2-one;N-(1-methylimidazol-2-yl)-3-nitropyridin-4-amine;4-N-(1-methylimidazol-2-yl)pyridine-3,4-diamine is sourced from PubChem (CID 159298518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).