N-butyl-2-chloro-5-nitropyridine-4-carboxamide

C10H12ClN3O3 — CID 103730741

IUPACN-butyl-2-chloro-5-nitropyridine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O3/c1-2-3-4-12-10(15)7-5-9(11)13-6-8(7)14(16)17/h5-6H,2-4H2,1H3,(H,12,15)
InChIKeyMBGAPFVHMWEUHA-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.17
Rot. Bonds5

About N-butyl-2-chloro-5-nitropyridine-4-carboxamide

N-butyl-2-chloro-5-nitropyridine-4-carboxamide (PubChem CID 103730741) has the molecular formula C10H12ClN3O3 and a molecular weight of 257.68 g/mol. Its IUPAC name is N-butyl-2-chloro-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound NameN-butyl-2-chloro-5-nitropyridine-4-carboxamide
PubChem CID103730741
Molecular FormulaC10H12ClN3O3
Molecular Weight257.68 g/mol
Exact Mass257.06
IUPAC NameN-butyl-2-chloro-5-nitropyridine-4-carboxamide
SMILESCCCCNC(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H12ClN3O3/c1-2-3-4-12-10(15)7-5-9(11)13-6-8(7)14(16)17/h5-6H,2-4H2,1H3,(H,12,15)
InChIKeyMBGAPFVHMWEUHA-UHFFFAOYSA-N
XLogP2.17
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
2-chloro-N-(3-imidazol-1-ylpropyl)-5-nitropyridine-4-carboxamide
CID 103731882
2-chloro-N-(2-ethoxypropyl)-5-nitropyridine-4-carboxamide
CID 113251137
2,5-dichloro-N-pentylpyridine-4-carboxamide
CID 114917111
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitropyridine-4-carboxamide
CID 103730707
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732129
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
2-chloro-5-nitro-N-(1,3-thiazol-5-ylmethyl)pyridine-4-carboxamide
CID 104583556
2-chloro-N-[(1-ethylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103732194
2-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733781
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103734127

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-5-nitropyridine-4-carboxamide?
The IUPAC name of N-butyl-2-chloro-5-nitropyridine-4-carboxamide (CID 103730741) is N-butyl-2-chloro-5-nitropyridine-4-carboxamide.
What is the SMILES notation for N-butyl-2-chloro-5-nitropyridine-4-carboxamide?
The canonical SMILES for N-butyl-2-chloro-5-nitropyridine-4-carboxamide is CCCCNC(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of N-butyl-2-chloro-5-nitropyridine-4-carboxamide?
The InChIKey is MBGAPFVHMWEUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClN3O3/c1-2-3-4-12-10(15)7-5-9(11)13-6-8(7)14(16)17/h5-6H,2-4H2,1H3,(H,12,15).
What are the key properties of N-butyl-2-chloro-5-nitropyridine-4-carboxamide?
N-butyl-2-chloro-5-nitropyridine-4-carboxamide has a molecular weight of 257.68 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103730741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).