3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid

C12H12N3O4+ — CID 58249738

IUPAC3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H11N3O4/c16-12(17)5-6-13-7-8-14(9-13)10-1-3-11(4-2-10)15(18)19/h1-4,7-9H,5-6H2/p+1
InChIKeyQQWJSKZJBWMRSE-UHFFFAOYSA-O
MW262.25 g/mol
LogP1.15
Rot. Bonds5

About 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid

3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid (PubChem CID 58249738) has the molecular formula C12H12N3O4+ and a molecular weight of 262.25 g/mol. Its IUPAC name is 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
PubChem CID58249738
Molecular FormulaC12H12N3O4+
Molecular Weight262.25 g/mol
Exact Mass262.08
IUPAC Name3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid
SMILESO=C(O)CC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C12H11N3O4/c16-12(17)5-6-13-7-8-14(9-13)10-1-3-11(4-2-10)15(18)19/h1-4,7-9H,5-6H2/p+1
InChIKeyQQWJSKZJBWMRSE-UHFFFAOYSA-O
XLogP1.15
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,3-dimethyl-1-[3-(2,4,6-trimethylphenyl)imidazol-1-ium-1-yl]butan-2-one;3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid;bromide;chloride
CID 158095953
1-(4-nitrophenyl)-3-tetradecylimidazol-3-ium bromide
CID 86653188
1-[(4-nitrophenyl)methyl]-3-[4-[4-[3-[(4-nitrophenyl)methyl]imidazol-3-ium-1-yl]phenyl]phenyl]imidazol-1-ium dibromide
CID 46184869
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
5-(4-nitrophenyl)-4-oxopentanoic acid
CID 54077225
3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
2-[3-[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-1-yl]-1-(4-nitrophenyl)ethanone
CID 102575515
2-[4-(4-nitrophenyl)piperazin-1-yl]acetic acid
CID 43397285
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
1-(2,4-dinitrophenyl)-3-(4-methylphenyl)imidazol-1-ium
CID 102578253
5-methoxycarbonyl-6-methyl-1-(4-nitrophenyl)-2-propyl-4H-pyridine-3-carboxylic acid
CID 18360780

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid?
The IUPAC name of 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid (CID 58249738) is 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid is O=C(O)CC[n+]1ccn(-c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid?
The InChIKey is QQWJSKZJBWMRSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N3O4/c16-12(17)5-6-13-7-8-14(9-13)10-1-3-11(4-2-10)15(18)19/h1-4,7-9H,5-6H2/p+1.
What are the key properties of 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid?
3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid has a molecular weight of 262.25 g/mol, XLogP of 1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-nitrophenyl)imidazol-1-ium-1-yl]propanoic acid is sourced from PubChem (CID 58249738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).