6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid

C12H10N4O4 — CID 66451490

IUPAC6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H10N4O4/c17-12(18)10-6-13-7-11(15-10)14-5-8-2-1-3-9(4-8)16(19)20/h1-4,6-7H,5H2,(H,14,15)(H,17,18)
InChIKeyAMUJIJYIFUHZFA-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.70
Rot. Bonds5

About 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid

6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 66451490) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID66451490
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1cncc(NCc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H10N4O4/c17-12(18)10-6-13-7-11(15-10)14-5-8-2-1-3-9(4-8)16(19)20/h1-4,6-7H,5H2,(H,14,15)(H,17,18)
InChIKeyAMUJIJYIFUHZFA-UHFFFAOYSA-N
XLogP1.70
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 80648081
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
6-methyl-4-[(3-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 81244731
3-nitro-6-N-[(3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 79826302
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539
N-[(3-nitrophenyl)methyl]-3-phenylpyrido[2,3-b]pyrazin-6-amine
CID 22725005
6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 106194828
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
6-ethyl-N-[(3-nitrophenyl)methyl]pyrimidin-4-amine
CID 55083921
3,3-dimethyl-2-[(3-nitrophenyl)methylcarbamoyl]butanoic acid
CID 116537087

Frequently Asked Questions

What is the IUPAC name of 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid (CID 66451490) is 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid is O=C(O)c1cncc(NCc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is AMUJIJYIFUHZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c17-12(18)10-6-13-7-11(15-10)14-5-8-2-1-3-9(4-8)16(19)20/h1-4,6-7H,5H2,(H,14,15)(H,17,18).
What are the key properties of 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid has a molecular weight of 274.24 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 66451490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).