2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide

C15H14ClN5O3 — CID 10641418

IUPAC2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide
SMILESCc1ccnc(NC2CC2)c1NC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C15H14ClN5O3/c1-8-4-5-17-14(19-9-2-3-9)12(8)20-15(22)11-6-10(21(23)24)7-18-13(11)16/h4-7,9H,2-3H2,1H3,(H,17,19)(H,20,22)
InChIKeyIISGYJXMZIMCSZ-UHFFFAOYSA-N
MW347.76 g/mol
LogP3.17
Rot. Bonds5

About 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide

2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide (PubChem CID 10641418) has the molecular formula C15H14ClN5O3 and a molecular weight of 347.76 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide
PubChem CID10641418
Molecular FormulaC15H14ClN5O3
Molecular Weight347.76 g/mol
Exact Mass347.08
IUPAC Name2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide
SMILESCc1ccnc(NC2CC2)c1NC(=O)c1cc([N+](=O)[O-])cnc1Cl
InChIInChI=1S/C15H14ClN5O3/c1-8-4-5-17-14(19-9-2-3-9)12(8)20-15(22)11-6-10(21(23)24)7-18-13(11)16/h4-7,9H,2-3H2,1H3,(H,17,19)(H,20,22)
InChIKeyIISGYJXMZIMCSZ-UHFFFAOYSA-N
XLogP3.17
TPSA110.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide (CID 10641418) is 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide is Cc1ccnc(NC2CC2)c1NC(=O)c1cc([N+](=O)[O-])cnc1Cl.
What is the InChIKey of 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide?
The InChIKey is IISGYJXMZIMCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O3/c1-8-4-5-17-14(19-9-2-3-9)12(8)20-15(22)11-6-10(21(23)24)7-18-13(11)16/h4-7,9H,2-3H2,1H3,(H,17,19)(H,20,22).
What are the key properties of 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide?
2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide has a molecular weight of 347.76 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(cyclopropylamino)-4-methyl-3-pyridinyl]-5-nitropyridine-3-carboxamide is sourced from PubChem (CID 10641418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).