2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide

C13H16ClN3O4 — CID 64865933

IUPAC2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCCCOCC1CC1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c14-12-11(17(19)20)10(4-6-15-12)13(18)16-5-1-7-21-8-9-2-3-9/h4,6,9H,1-3,5,7-8H2,(H,16,18)
InChIKeyWPTOXNCIJIXRMR-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.19
Rot. Bonds8

About 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide

2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide (PubChem CID 64865933) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
PubChem CID64865933
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCCCOCC1CC1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c14-12-11(17(19)20)10(4-6-15-12)13(18)16-5-1-7-21-8-9-2-3-9/h4,6,9H,1-3,5,7-8H2,(H,16,18)
InChIKeyWPTOXNCIJIXRMR-UHFFFAOYSA-N
XLogP2.19
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-(cyclopropylmethoxy)propyl]-5-nitrobenzamide
CID 60668843
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]-3-nitropyridine-4-carboxamide
CID 115700391
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
N-[3-(cyclopropylmethoxy)propyl]-2-hydroxy-3-nitrobenzamide
CID 103746319
N-[3-(cyclopropylmethoxy)propyl]-3-hydroxypyridine-4-carboxamide
CID 103741684
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
2-chloro-N-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
5-chloro-N-[3-(cyclopropylmethoxy)propyl]-2-fluorobenzamide
CID 60676397
N-[3-(cyclopropylmethoxy)propyl]-5-nitrofuran-2-carboxamide
CID 47117300

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide (CID 64865933) is 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide is O=C(NCCCOCC1CC1)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide?
The InChIKey is WPTOXNCIJIXRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c14-12-11(17(19)20)10(4-6-15-12)13(18)16-5-1-7-21-8-9-2-3-9/h4,6,9H,1-3,5,7-8H2,(H,16,18).
What are the key properties of 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide?
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 2.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 64865933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).