2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide

C13H16ClN3O4 — CID 64868737

IUPAC2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
SMILESCCN(CC1CCOC1)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c1-2-16(7-9-4-6-21-8-9)13(18)10-3-5-15-12(14)11(10)17(19)20/h3,5,9H,2,4,6-8H2,1H3
InChIKeyAVNSSFYCOFUHNA-UHFFFAOYSA-N
MW313.74 g/mol
LogP2.14
Rot. Bonds5

About 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide

2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide (PubChem CID 64868737) has the molecular formula C13H16ClN3O4 and a molecular weight of 313.74 g/mol. Its IUPAC name is 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
PubChem CID64868737
Molecular FormulaC13H16ClN3O4
Molecular Weight313.74 g/mol
Exact Mass313.08
IUPAC Name2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
SMILESCCN(CC1CCOC1)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O4/c1-2-16(7-9-4-6-21-8-9)13(18)10-3-5-15-12(14)11(10)17(19)20/h3,5,9H,2,4,6-8H2,1H3
InChIKeyAVNSSFYCOFUHNA-UHFFFAOYSA-N
XLogP2.14
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

2-chloro-N-methyl-3-nitro-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 79208597
2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide
CID 102978941
2-(dimethylamino)-N-ethyl-5-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94806475
N-ethyl-4,5-dimethoxy-2-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94799727
2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
CID 64856669
N-ethyl-6-nitro-2-oxo-N-[[(3R)-oxolan-3-yl]methyl]-1H-quinoline-4-carboxamide
CID 95619761
3-amino-2-chloro-N-ethyl-N-(oxolan-3-ylmethyl)benzamide
CID 112575684
3,6-dichloro-N-ethyl-N-(oxolan-3-ylmethyl)pyridine-2-carboxamide
CID 61051779
2-chloro-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 64857246
N-ethyl-4-(methylamino)-3-nitro-N-[[(3R)-oxolan-3-yl]methyl]benzamide
CID 94797422
N-ethyl-7-nitro-N-[[(3R)-oxolan-3-yl]methyl]-1H-indole-2-carboxamide
CID 94836383
2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
CID 114277069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide (CID 64868737) is 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide is CCN(CC1CCOC1)C(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide?
The InChIKey is AVNSSFYCOFUHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O4/c1-2-16(7-9-4-6-21-8-9)13(18)10-3-5-15-12(14)11(10)17(19)20/h3,5,9H,2,4,6-8H2,1H3.
What are the key properties of 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide?
2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide has a molecular weight of 313.74 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 64868737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).