4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one

C8H7ClN4O2 — CID 136670083

IUPAC4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one
SMILESCOc1ccc(Cl)c(-n2nn[nH]c2=O)c1
InChIInChI=1S/C8H7ClN4O2/c1-15-5-2-3-6(9)7(4-5)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyGBWKCTUDLVNJII-UHFFFAOYSA-N
MW226.62 g/mol
LogP0.62
Rot. Bonds2

About 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one

4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one (PubChem CID 136670083) has the molecular formula C8H7ClN4O2 and a molecular weight of 226.62 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one
PubChem CID136670083
Molecular FormulaC8H7ClN4O2
Molecular Weight226.62 g/mol
Exact Mass226.03
IUPAC Name4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one
SMILESCOc1ccc(Cl)c(-n2nn[nH]c2=O)c1
InChIInChI=1S/C8H7ClN4O2/c1-15-5-2-3-6(9)7(4-5)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14)
InChIKeyGBWKCTUDLVNJII-UHFFFAOYSA-N
XLogP0.62
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one?
The IUPAC name of 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one (CID 136670083) is 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one is COc1ccc(Cl)c(-n2nn[nH]c2=O)c1.
What is the InChIKey of 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one?
The InChIKey is GBWKCTUDLVNJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O2/c1-15-5-2-3-6(9)7(4-5)13-8(14)10-11-12-13/h2-4H,1H3,(H,10,12,14).
What are the key properties of 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one?
4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one has a molecular weight of 226.62 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methoxyphenyl)-1H-tetrazol-5-one is sourced from PubChem (CID 136670083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).