2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid

C14H15N3O4 — CID 104825593

IUPAC2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nccn1Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9(2)13-15-6-7-16(13)8-10-4-3-5-11(17(20)21)12(10)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyRZSUHONYULYZPG-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.66
Rot. Bonds5

About 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid

2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid (PubChem CID 104825593) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
PubChem CID104825593
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid
SMILESCC(C)c1nccn1Cc1cccc([N+](=O)[O-])c1C(=O)O
InChIInChI=1S/C14H15N3O4/c1-9(2)13-15-6-7-16(13)8-10-4-3-5-11(17(20)21)12(10)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19)
InChIKeyRZSUHONYULYZPG-UHFFFAOYSA-N
XLogP2.66
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.66
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

2-[2-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetic acid
CID 113314417
1-[(5-chloro-2-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 79580942
2-nitro-6-[(4-oxo-1-pyridinyl)methyl]benzoic acid
CID 104825617
2-nitro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859459
1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713
1-[(4-bromo-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 113335320
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
2-nitro-6-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]benzoic acid
CID 103253578
2-[[(1-hydroxy-3-methylbutan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103256521
2-[[butan-2-yl(methyl)amino]methyl]-6-nitrobenzoic acid
CID 113457480
2-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]-6-nitrobenzoic acid
CID 103245336
2-nitro-6-[(4-nitropyrazol-1-yl)methyl]benzoic acid
CID 104825592

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The IUPAC name of 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid (CID 104825593) is 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid is CC(C)c1nccn1Cc1cccc([N+](=O)[O-])c1C(=O)O.
What is the InChIKey of 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
The InChIKey is RZSUHONYULYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9(2)13-15-6-7-16(13)8-10-4-3-5-11(17(20)21)12(10)14(18)19/h3-7,9H,8H2,1-2H3,(H,18,19).
What are the key properties of 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid?
2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid has a molecular weight of 289.29 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[(2-propan-2-ylimidazol-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104825593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).