2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide

C10H9ClN4O3 — CID 114089805

IUPAC2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
SMILESCC(C#N)N(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-6(4-12)14(2)10(16)7-3-9(11)13-5-8(7)15(17)18/h3,5-6H,1-2H3
InChIKeyFNLICCCMHXHDOX-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.63
Rot. Bonds3

About 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide

2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide (PubChem CID 114089805) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
PubChem CID114089805
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
SMILESCC(C#N)N(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H9ClN4O3/c1-6(4-12)14(2)10(16)7-3-9(11)13-5-8(7)15(17)18/h3,5-6H,1-2H3
InChIKeyFNLICCCMHXHDOX-UHFFFAOYSA-N
XLogP1.63
TPSA100.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.63
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-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
CID 103758649
N-(1-cyanoethyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462825
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187
2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 103771796
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-nitropyridine-4-carboxamide
CID 103855583
2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733520
2-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-5-nitropyridine-4-carboxamide
CID 103732129

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide (CID 114089805) is 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide is CC(C#N)N(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide?
The InChIKey is FNLICCCMHXHDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN4O3/c1-6(4-12)14(2)10(16)7-3-9(11)13-5-8(7)15(17)18/h3,5-6H,1-2H3.
What are the key properties of 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide?
2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide has a molecular weight of 268.66 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 114089805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).