2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide

C12H10ClN5O3 — CID 103733187

IUPAC2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O3/c13-11-7-9(10(8-16-11)18(20)21)12(19)17(5-1-3-14)6-2-4-15/h7-8H,1-2,5-6H2
InChIKeyYFEHYPLABYZXSS-UHFFFAOYSA-N
MW307.70 g/mol
LogP1.91
Rot. Bonds6

About 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide

2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide (PubChem CID 103733187) has the molecular formula C12H10ClN5O3 and a molecular weight of 307.70 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
PubChem CID103733187
Molecular FormulaC12H10ClN5O3
Molecular Weight307.70 g/mol
Exact Mass307.05
IUPAC Name2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
SMILESN#CCCN(CCC#N)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H10ClN5O3/c13-11-7-9(10(8-16-11)18(20)21)12(19)17(5-1-3-14)6-2-4-15/h7-8H,1-2,5-6H2
InChIKeyYFEHYPLABYZXSS-UHFFFAOYSA-N
XLogP1.91
TPSA123.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.70
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2,5-dichloro-N-(2-cyanoethyl)-N-(2-methylpropyl)pyridine-4-carboxamide
CID 114917914
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
5-chloro-N,N-bis(2-cyanoethyl)pyrazine-2-carboxamide
CID 107371836
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 103771796
2,5-dichloro-N-(2-cyanoethyl)-N-(furan-2-ylmethyl)pyridine-4-carboxamide
CID 114917928
2-chloro-N-(2,2-dimethylpropyl)-5-nitropyridine-4-carboxamide
CID 113250953

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide (CID 103733187) is 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide is N#CCCN(CCC#N)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide?
The InChIKey is YFEHYPLABYZXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5O3/c13-11-7-9(10(8-16-11)18(20)21)12(19)17(5-1-3-14)6-2-4-15/h7-8H,1-2,5-6H2.
What are the key properties of 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide?
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide has a molecular weight of 307.70 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 103733187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).