5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid

C9H7ClN4O3 — CID 16775238

IUPAC5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClN4O3/c1-17-8-3-7(14-4-11-12-13-14)6(10)2-5(8)9(15)16/h2-4H,1H3,(H,15,16)
InChIKeyVQPHTYSHDMQOLI-UHFFFAOYSA-N
MW254.63 g/mol
LogP1.02
Rot. Bonds3

About 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid

5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid (PubChem CID 16775238) has the molecular formula C9H7ClN4O3 and a molecular weight of 254.63 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid
PubChem CID16775238
Molecular FormulaC9H7ClN4O3
Molecular Weight254.63 g/mol
Exact Mass254.02
IUPAC Name5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)O
InChIInChI=1S/C9H7ClN4O3/c1-17-8-3-7(14-4-11-12-13-14)6(10)2-5(8)9(15)16/h2-4H,1H3,(H,15,16)
InChIKeyVQPHTYSHDMQOLI-UHFFFAOYSA-N
XLogP1.02
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.63
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid?
The IUPAC name of 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid (CID 16775238) is 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid?
The InChIKey is VQPHTYSHDMQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O3/c1-17-8-3-7(14-4-11-12-13-14)6(10)2-5(8)9(15)16/h2-4H,1H3,(H,15,16).
What are the key properties of 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid?
5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid has a molecular weight of 254.63 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoic acid is sourced from PubChem (CID 16775238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).