1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

C13H13ClN4O3 — CID 81155595

IUPAC1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nnnn1C1(C(=O)O)CCC1
InChIInChI=1S/C13H13ClN4O3/c1-21-10-7-8(14)3-4-9(10)11-15-16-17-18(11)13(12(19)20)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,19,20)
InChIKeyZJCZKDXRPVKZQS-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.97
Rot. Bonds4

About 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid

1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 81155595) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
PubChem CID81155595
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
SMILESCOc1cc(Cl)ccc1-c1nnnn1C1(C(=O)O)CCC1
InChIInChI=1S/C13H13ClN4O3/c1-21-10-7-8(14)3-4-9(10)11-15-16-17-18(11)13(12(19)20)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,19,20)
InChIKeyZJCZKDXRPVKZQS-UHFFFAOYSA-N
XLogP1.97
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid
CID 107995331
8-chloro-5,5-dimethyl-6H-tetrazolo[1,5-c]quinazoline
CID 139080100
4-(4-chloro-2-methoxyphenyl)-3-methylbenzoic acid
CID 53227532
1-[[5-(2-bromo-4-chlorophenyl)tetrazol-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 107995350
1-[(4-chloro-2-methoxybenzoyl)amino]cyclobutane-1-carboxylic acid
CID 81158312
1-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutane-1-carboxylic acid
CID 116944055
1-[[5-(2-methoxyphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115451936
4-(4-chloro-2-methoxyphenyl)pyridine-3-carboxylic acid
CID 53229506
(5-chloro-2-methoxyphenyl)-[1-(hydroxymethyl)cyclobutyl]methanone
CID 116921922
1-(5-chloro-2-methoxyphenyl)cycloheptane-1-carboxylic acid
CID 28937782
1-[[5-(2-methoxy-5-methylphenyl)tetrazol-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 115452033
5-(4-chloro-2-methoxyphenyl)-1,2-oxazole-3-carboxylic acid
CID 117386909

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid (CID 81155595) is 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is COc1cc(Cl)ccc1-c1nnnn1C1(C(=O)O)CCC1.
What is the InChIKey of 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is ZJCZKDXRPVKZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-21-10-7-8(14)3-4-9(10)11-15-16-17-18(11)13(12(19)20)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,19,20).
What are the key properties of 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid?
1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 308.73 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chloro-2-methoxyphenyl)tetrazol-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81155595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).