2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid

C13H12N4O4 — CID 115932384

IUPAC2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid
SMILESCc1cnc(CNc2c(C(=O)O)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12N4O4/c1-8-5-15-9(6-14-8)7-16-12-10(13(18)19)3-2-4-11(12)17(20)21/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyMEAYXKVCBOVSGB-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.00
Rot. Bonds5

About 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid

2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid (PubChem CID 115932384) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid
PubChem CID115932384
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid
SMILESCc1cnc(CNc2c(C(=O)O)cccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H12N4O4/c1-8-5-15-9(6-14-8)7-16-12-10(13(18)19)3-2-4-11(12)17(20)21/h2-6,16H,7H2,1H3,(H,18,19)
InChIKeyMEAYXKVCBOVSGB-UHFFFAOYSA-N
XLogP2.00
TPSA118.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.00
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-nitro-2-(1,3-thiazol-2-ylmethylamino)benzoic acid
CID 112576885
2-(2,2-dimethylpropylamino)-3-nitrobenzoic acid
CID 112576864
3-nitro-2-[(4-phenylphenyl)methylamino]benzoic acid
CID 67803280
6-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 79816009
2-[(3-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 112576944
3-nitro-2-(octylamino)benzoic acid
CID 115932549
2-[[2-(dimethylamino)-2-methylpropyl]amino]-3-nitrobenzoic acid
CID 115932328
6-N-ethyl-2-N-[(5-methylpyrazin-2-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80804552
3-nitro-2-[[2-oxo-2-(propylamino)ethyl]amino]benzoic acid
CID 115932186
1-N-[(5-methylpyrazin-2-yl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749266
2-[(3-ethyl-2-hydroxypentyl)amino]-3-nitrobenzoic acid
CID 106287084
2-(cyclobutylamino)-3-nitrobenzoic acid
CID 112576906

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid?
The IUPAC name of 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid (CID 115932384) is 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid.
What is the SMILES notation for 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid?
The canonical SMILES for 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid is Cc1cnc(CNc2c(C(=O)O)cccc2[N+](=O)[O-])cn1.
What is the InChIKey of 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid?
The InChIKey is MEAYXKVCBOVSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-8-5-15-9(6-14-8)7-16-12-10(13(18)19)3-2-4-11(12)17(20)21/h2-6,16H,7H2,1H3,(H,18,19).
What are the key properties of 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid?
2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid has a molecular weight of 288.26 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylpyrazin-2-yl)methylamino]-3-nitrobenzoic acid is sourced from PubChem (CID 115932384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).