N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide

C29H26Cl4N10O9 — CID 159130378

About N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide

N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide (PubChem CID 159130378) has the molecular formula C29H26Cl4N10O9 and a molecular weight of 800.40 g/mol. Its IUPAC name is N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide
• PubChem CID: 159130378
• Molecular Formula: C29H26Cl4N10O9
• Molecular Weight: 800.40 g/mol
• Exact Mass: 798.06
• IUPAC Name: N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide
• SMILES: C=CC(=O)Nc1ncccc1N.C=CC(=O)Nc1ncccc1[N+](=O)[O-].O=C(Cl)CCCl.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Cl
• InChI: InChI=1S/C8H7N3O3.C8H9N3O.2C5H3ClN2O2.C3H4Cl2O/c1-2-7(12)10-8-6(11(13)14)4-3-5-9-8;1-2-7(12)11-8-6(9)4-3-5-10-8;2*6-5-4(8(9)10)2-1-3-7-5;4-2-1-3(5)6/h2-5H,1H2,(H,9,10,12);2-5H,1,9H2,(H,10,11,12);2*1-3H;1-2H2
• InChIKey: KGUVEYYAODOJIA-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 282.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.40
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide?

The IUPAC name of N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide (CID 159130378) is N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide.

What is the SMILES notation for N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide?

The canonical SMILES for N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide is C=CC(=O)Nc1ncccc1N.C=CC(=O)Nc1ncccc1[N+](=O)[O-].O=C(Cl)CCCl.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1Cl.

What is the InChIKey of N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide?

The InChIKey is KGUVEYYAODOJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3.C8H9N3O.2C5H3ClN2O2.C3H4Cl2O/c1-2-7(12)10-8-6(11(13)14)4-3-5-9-8;1-2-7(12)11-8-6(9)4-3-5-10-8;2*6-5-4(8(9)10)2-1-3-7-5;4-2-1-3(5)6/h2-5H,1H2,(H,9,10,12);2-5H,1,9H2,(H,10,11,12);2*1-3H;1-2H2.

What are the key properties of N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide?

N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide has a molecular weight of 800.40 g/mol, XLogP of 6.57, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2-pyridinyl)prop-2-enamide;bis(2-chloro-3-nitropyridine);3-chloropropanoyl chloride;N-(3-nitro-2-pyridinyl)prop-2-enamide is sourced from PubChem (CID 159130378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).