5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide

C12H9ClN4O3 — CID 71655508

IUPAC5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1cnc(Cl)cn1
InChIInChI=1S/C12H9ClN4O3/c13-11-7-14-10(6-15-11)12(18)16-5-8-2-1-3-9(4-8)17(19)20/h1-4,6-7H,5H2,(H,16,18)
InChIKeyKCGYDWWWBBITLF-UHFFFAOYSA-N
MW292.68 g/mol
LogP1.97
Rot. Bonds4

About 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide

5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide (PubChem CID 71655508) has the molecular formula C12H9ClN4O3 and a molecular weight of 292.68 g/mol. Its IUPAC name is 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide
PubChem CID71655508
Molecular FormulaC12H9ClN4O3
Molecular Weight292.68 g/mol
Exact Mass292.04
IUPAC Name5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide
SMILESO=C(NCc1cccc([N+](=O)[O-])c1)c1cnc(Cl)cn1
InChIInChI=1S/C12H9ClN4O3/c13-11-7-14-10(6-15-11)12(18)16-5-8-2-1-3-9(4-8)17(19)20/h1-4,6-7H,5H2,(H,16,18)
InChIKeyKCGYDWWWBBITLF-UHFFFAOYSA-N
XLogP1.97
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.68
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethylphenyl)pyrazine-2-carboxamide
CID 803312
N-[(E)-(2-nitrophenyl)methylideneamino]pyrazine-2-carboxamide
CID 5726281
N-(4-methylphenyl)pyrazine-2-carboxamide
CID 746705
N-(4-methylbenzyl)-2-pyrazinecarboxamide
CID 897112
N-(3-methylphenyl)pyrazine-2-carboxamide
CID 743190
N-benzylpyrazine-2-carboxamide
CID 470909
N-(3-nitrophenyl)pyrazine-2-carboxamide
CID 746708
N-[2-(2,6-dimethylanilino)-2-oxoethyl]pyrazine-2-carboxamide
CID 4785773
5-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylpyrazine-2-carboxamide
CID 25163734
N-(2-chlorobenzyl)-2-pyrazinecarboxamide
CID 5042461
Pyrazine-2-carboxylic acid 4-fluoro-benzylamide
CID 862108
5-Nitro-2-[(Pyrazin-2-Ylmethyl)amino]benzamide
CID 25161453

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide (CID 71655508) is 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide is O=C(NCc1cccc([N+](=O)[O-])c1)c1cnc(Cl)cn1.
What is the InChIKey of 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide?
The InChIKey is KCGYDWWWBBITLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O3/c13-11-7-14-10(6-15-11)12(18)16-5-8-2-1-3-9(4-8)17(19)20/h1-4,6-7H,5H2,(H,16,18).
What are the key properties of 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide?
5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide has a molecular weight of 292.68 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3-nitrophenyl)methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 71655508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).