3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid

C12H10N4O4 — CID 62711144

IUPAC3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c17-12(18)10-11(14-6-5-13-10)15-7-8-1-3-9(4-2-8)16(19)20/h1-6H,7H2,(H,14,15)(H,17,18)
InChIKeyBVBFPPXXSPLXIY-UHFFFAOYSA-N
MW274.24 g/mol
LogP1.70
Rot. Bonds5

About 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid

3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid (PubChem CID 62711144) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
PubChem CID62711144
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
SMILESO=C(O)c1nccnc1NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O4/c17-12(18)10-11(14-6-5-13-10)15-7-8-1-3-9(4-2-8)16(19)20/h1-6H,7H2,(H,14,15)(H,17,18)
InChIKeyBVBFPPXXSPLXIY-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

3-[(4-methoxyphenyl)methylamino]pyrazine-2-carboxylic acid
CID 62710099
3-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 15567578
6-chloro-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 63379935
6-methyl-2-[(4-nitrophenyl)methylamino]pyridine-3-carboxylic acid
CID 62710975
5-[(4-nitroanilino)methyl]pyridine-2-carboxylic acid
CID 81100171
3-[(4-nitrophenyl)methylamino]-1-propan-2-ylpyrazin-2-one
CID 62940372
2-[2-(4-nitrophenyl)ethylamino]pyridine-3-carboxylic acid
CID 61218906
N-[(4-nitrophenyl)methyl]hydroxylamine;hydrochloride
CID 86662371
3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 116795542
3-[2-(4-fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
CID 62709932
4-nitro-N-(pyridin-4-ylmethyl)aniline
CID 3927656

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
The IUPAC name of 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid (CID 62711144) is 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
The canonical SMILES for 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid is O=C(O)c1nccnc1NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
The InChIKey is BVBFPPXXSPLXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c17-12(18)10-11(14-6-5-13-10)15-7-8-1-3-9(4-2-8)16(19)20/h1-6H,7H2,(H,14,15)(H,17,18).
What are the key properties of 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid?
3-[(4-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 3-[(4-nitrophenyl)methylamino]pyrazine-2-carboxylic acid is sourced from PubChem (CID 62711144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).