2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid

C13H13N3O4 — CID 68757797

IUPAC2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid
SMILESO=C(O)n1ccnc1CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c17-13(18)15-9-8-14-12(15)3-1-2-10-4-6-11(7-5-10)16(19)20/h4-9H,1-3H2,(H,17,18)
InChIKeyKWALGPBQTKXYOM-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.49
Rot. Bonds5

About 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid

2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid (PubChem CID 68757797) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid
PubChem CID68757797
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid
SMILESO=C(O)n1ccnc1CCCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H13N3O4/c17-13(18)15-9-8-14-12(15)3-1-2-10-4-6-11(7-5-10)16(19)20/h4-9H,1-3H2,(H,17,18)
InChIKeyKWALGPBQTKXYOM-UHFFFAOYSA-N
XLogP2.49
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.49
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-(chloromethyl)-1-[2-(4-nitrophenyl)ethyl]imidazole
CID 62223074
(4-nitrophenyl) 2-ethylimidazole-1-carboxylate
CID 139898833
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
9-(4-nitrophenyl)nonyl hydrogen carbonate
CID 178069653
3-(4-nitrophenyl)propanoate
CID 6923582
2-[2-(4-nitrophenyl)ethylsulfanyl]acetic acid
CID 43519860
2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]ethanamine
CID 82558035
methyl 2-[2-[(4-nitrophenyl)methyl]imidazol-1-yl]propanoate
CID 82560980
2-[[2-[(4-nitrophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560037
1-[7-chloro-6-methyl-3-[3-(4-nitrophenyl)propyl]pyrazolo[5,1-c][1,2,4]triazol-1-yl]ethanone
CID 91725756
2-methyl-6-(4-nitrophenyl)hexan-3-one
CID 43520086
N-[3-(4-nitrophenyl)propyl]acetamide
CID 58774168

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid?
The IUPAC name of 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid (CID 68757797) is 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid.
What is the SMILES notation for 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid?
The canonical SMILES for 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid is O=C(O)n1ccnc1CCCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid?
The InChIKey is KWALGPBQTKXYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c17-13(18)15-9-8-14-12(15)3-1-2-10-4-6-11(7-5-10)16(19)20/h4-9H,1-3H2,(H,17,18).
What are the key properties of 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid?
2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid has a molecular weight of 275.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-nitrophenyl)propyl]imidazole-1-carboxylic acid is sourced from PubChem (CID 68757797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).