3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid

C12H12N4O4 — CID 172762433

IUPAC3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
SMILESCn1cncc1CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-15-7-13-5-9(15)6-14-10-4-8(12(17)18)2-3-11(10)16(19)20/h2-5,7,14H,6H2,1H3,(H,17,18)
InChIKeyLWEPTCQOLIEOGU-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.64
Rot. Bonds5

About 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid

3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid (PubChem CID 172762433) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
PubChem CID172762433
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid
SMILESCn1cncc1CNc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N4O4/c1-15-7-13-5-9(15)6-14-10-4-8(12(17)18)2-3-11(10)16(19)20/h2-5,7,14H,6H2,1H3,(H,17,18)
InChIKeyLWEPTCQOLIEOGU-UHFFFAOYSA-N
XLogP1.64
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.64
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

5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 112557601
4-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 66118933
2-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
3-[(3-methyl-1,2-oxazol-5-yl)methylamino]-4-nitrobenzoic acid
CID 82784162
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
3-[(1-methylpiperidin-4-yl)methylamino]-4-nitrobenzoic acid
CID 82769887
3-[(4,5-dimethylthiophen-2-yl)methylamino]-4-nitrobenzoic acid
CID 82769414
4-nitro-3-(pyridazin-3-ylmethylamino)benzoic acid
CID 106896435
3-[3-(methylamino)propylamino]-4-nitrobenzoic acid
CID 82784229
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
CID 106148823
4-nitro-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 82769553

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid?
The IUPAC name of 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid (CID 172762433) is 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid is Cn1cncc1CNc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid?
The InChIKey is LWEPTCQOLIEOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c1-15-7-13-5-9(15)6-14-10-4-8(12(17)18)2-3-11(10)16(19)20/h2-5,7,14H,6H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid?
3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylimidazol-4-yl)methylamino]-4-nitrobenzoic acid is sourced from PubChem (CID 172762433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).