5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

C15H11ClN2O3 — CID 116520327

IUPAC5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc[nH]c1C(O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C15H11ClN2O3/c16-11-6-5-10(8-3-1-2-4-9(8)11)14(19)12-13(15(20)21)18-7-17-12/h1-7,14,19H,(H,17,18)(H,20,21)
InChIKeyGFGGODMLVCDIDJ-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.00
Rot. Bonds3

About 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid

5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (PubChem CID 116520327) has the molecular formula C15H11ClN2O3 and a molecular weight of 302.72 g/mol. Its IUPAC name is 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
PubChem CID116520327
Molecular FormulaC15H11ClN2O3
Molecular Weight302.72 g/mol
Exact Mass302.05
IUPAC Name5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1nc[nH]c1C(O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C15H11ClN2O3/c16-11-6-5-10(8-3-1-2-4-9(8)11)14(19)12-13(15(20)21)18-7-17-12/h1-7,14,19H,(H,17,18)(H,20,21)
InChIKeyGFGGODMLVCDIDJ-UHFFFAOYSA-N
XLogP3.00
TPSA86.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-chloro-2,4-dimethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520355
5-[(4-ethoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520275
5-[hydroxy-(2,4,6-trimethylphenyl)methyl]-1H-imidazole-4-carboxylic acid
CID 116520259
(4-chloronaphthalen-1-yl)-(2-methylphenyl)methanol
CID 79597180
5-amino-5-(4-chloronaphthalen-1-yl)pentanoic acid
CID 79597519
(1S)-1-(4-chloronaphthalen-1-yl)ethanol
CID 82758359
4-(4-chloronaphthalen-1-yl)pentanoic acid
CID 113306220
(4-chloronaphthalen-1-yl)-(2,4-dibromophenyl)methanol
CID 107955684
5-[(3-bromo-4-propoxyphenyl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid
CID 116520354
1-(4-chloronaphthalen-1-yl)-2,2,2-trifluoroethanol
CID 79597742
1-(1-bromo-2,2-dimethylpropyl)-4-chloronaphthalene
CID 79597822
2-[1-(4-chloronaphthalen-1-yl)ethylamino]propanamide
CID 167984225

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid (CID 116520327) is 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is O=C(O)c1nc[nH]c1C(O)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is GFGGODMLVCDIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O3/c16-11-6-5-10(8-3-1-2-4-9(8)11)14(19)12-13(15(20)21)18-7-17-12/h1-7,14,19H,(H,17,18)(H,20,21).
What are the key properties of 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid?
5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 302.72 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloronaphthalen-1-yl)-hydroxymethyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 116520327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).