2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one

C38H48ClN9O7 — CID 159658121

About 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one

2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one (PubChem CID 159658121) has the molecular formula C38H48ClN9O7 and a molecular weight of 778.31 g/mol. Its IUPAC name is 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one.

Molecular Properties

• Compound Name: 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one
• PubChem CID: 159658121
• Molecular Formula: C38H48ClN9O7
• Molecular Weight: 778.31 g/mol
• Exact Mass: 777.34
• IUPAC Name: 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one
• SMILES: CC(C)N1CC(=O)Cc2cccnc21.CC(C)N1CCCc2cccnc21.COC(=O)CN(c1ncccc1[N+](=O)[O-])C(C)C.O=[N+]([O-])c1cccnc1Cl
• InChI: InChI=1S/C11H15N3O4.C11H14N2O.C11H16N2.C5H3ClN2O2/c1-8(2)13(7-10(15)18-3)11-9(14(16)17)5-4-6-12-11;1-8(2)13-7-10(14)6-9-4-3-5-12-11(9)13;1-9(2)13-8-4-6-10-5-3-7-12-11(10)13;6-5-4(8(9)10)2-1-3-7-5/h4-6,8H,7H2,1-3H3;3-5,8H,6-7H2,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;1-3H
• InChIKey: MSLADHKMIYNALY-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 190.93 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.31
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one?

The IUPAC name of 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one (CID 159658121) is 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one.

What is the SMILES notation for 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one?

The canonical SMILES for 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one is CC(C)N1CC(=O)Cc2cccnc21.CC(C)N1CCCc2cccnc21.COC(=O)CN(c1ncccc1[N+](=O)[O-])C(C)C.O=[N+]([O-])c1cccnc1Cl.

What is the InChIKey of 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one?

The InChIKey is MSLADHKMIYNALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O4.C11H14N2O.C11H16N2.C5H3ClN2O2/c1-8(2)13(7-10(15)18-3)11-9(14(16)17)5-4-6-12-11;1-8(2)13-7-10(14)6-9-4-3-5-12-11(9)13;1-9(2)13-8-4-6-10-5-3-7-12-11(10)13;6-5-4(8(9)10)2-1-3-7-5/h4-6,8H,7H2,1-3H3;3-5,8H,6-7H2,1-2H3;3,5,7,9H,4,6,8H2,1-2H3;1-3H.

What are the key properties of 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one?

2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one has a molecular weight of 778.31 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-3-nitropyridine;methyl 2-[(3-nitro-2-pyridinyl)-propan-2-ylamino]acetate;1-propan-2-yl-3,4-dihydro-2H-1,8-naphthyridine;1-propan-2-yl-2,4-dihydro-1,8-naphthyridin-3-one is sourced from PubChem (CID 159658121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).