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

C13H19ClN4O3 — CID 102978941

IUPAC2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide
SMILESCCN(CCCN(C)C)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN4O3/c1-4-17(9-5-8-16(2)3)13(19)10-6-7-15-12(14)11(10)18(20)21/h6-7H,4-5,8-9H2,1-3H3
InChIKeyQZANEYRPURAJCF-UHFFFAOYSA-N
MW314.77 g/mol
LogP2.06
Rot. Bonds7

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

2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide (PubChem CID 102978941) has the molecular formula C13H19ClN4O3 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide
PubChem CID102978941
Molecular FormulaC13H19ClN4O3
Molecular Weight314.77 g/mol
Exact Mass314.11
IUPAC Name2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide
SMILESCCN(CCCN(C)C)C(=O)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN4O3/c1-4-17(9-5-8-16(2)3)13(19)10-6-7-15-12(14)11(10)18(20)21/h6-7H,4-5,8-9H2,1-3H3
InChIKeyQZANEYRPURAJCF-UHFFFAOYSA-N
XLogP2.06
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 52.06
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-3-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 64857246
2-chloro-N-ethyl-3-nitro-N-(oxolan-3-ylmethyl)pyridine-4-carboxamide
CID 64868737
2-chloro-N-methoxy-3-nitro-N-propylpyridine-4-carboxamide
CID 114277069
2-chloro-N-methyl-N-(2-methylsulfonylethyl)-3-nitropyridine-4-carboxamide
CID 79208594
2-chloro-N-methyl-3-nitro-N-pyridin-4-ylpyridine-4-carboxamide
CID 106934906
2-chloro-N-cycloheptyl-N-methyl-3-nitropyridine-4-carboxamide
CID 64856669
2-chloro-N',N'-dimethyl-3-nitropyridine-4-carbohydrazide
CID 83014753
4-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-6-methylpyridine-3-carboxamide
CID 102978950
2-chloro-N-(2-fluorophenyl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64857632
4-amino-2-chloro-N-[3-(dimethylamino)propyl]-N-ethylbenzamide
CID 102990858
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
2-chloro-N-methyl-3-nitro-N-(oxolan-3-yl)pyridine-4-carboxamide
CID 79208597

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide (CID 102978941) is 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide is CCN(CCCN(C)C)C(=O)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide?
The InChIKey is QZANEYRPURAJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O3/c1-4-17(9-5-8-16(2)3)13(19)10-6-7-15-12(14)11(10)18(20)21/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide?
2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide has a molecular weight of 314.77 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(dimethylamino)propyl]-N-ethyl-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 102978941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).