3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid

C16H13N5O4 — CID 135357815

IUPAC3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)c1
InChIInChI=1S/C16H13N5O4/c22-15(19-25)11-6-4-10(5-7-11)9-21-18-14(17-20-21)12-2-1-3-13(8-12)16(23)24/h1-8,25H,9H2,(H,19,22)(H,23,24)
InChIKeyGQPAXWRYFWUOFN-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.21
Rot. Bonds5

About 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid

3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid (PubChem CID 135357815) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid
PubChem CID135357815
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC Name3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)c1
InChIInChI=1S/C16H13N5O4/c22-15(19-25)11-6-4-10(5-7-11)9-21-18-14(17-20-21)12-2-1-3-13(8-12)16(23)24/h1-8,25H,9H2,(H,19,22)(H,23,24)
InChIKeyGQPAXWRYFWUOFN-UHFFFAOYSA-N
XLogP1.21
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 333942
CID 333942
CID 333944
CID 333944
CID 4770985
CID 4770985
CID 972727
CID 972727
CID 4918195
CID 4918195
CID 972505
CID 972505
CID 131955104
CID 131955104
CID 131955105
CID 131955105
CID 974445
CID 974445
CID 1505220
CID 1505220
CID 102448281
CID 102448281
CID 16394981
CID 16394981

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid (CID 135357815) is 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2nnn(Cc3ccc(C(=O)NO)cc3)n2)c1.
What is the InChIKey of 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
The InChIKey is GQPAXWRYFWUOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c22-15(19-25)11-6-4-10(5-7-11)9-21-18-14(17-20-21)12-2-1-3-13(8-12)16(23)24/h1-8,25H,9H2,(H,19,22)(H,23,24).
What are the key properties of 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid?
3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid has a molecular weight of 339.31 g/mol, XLogP of 1.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(hydroxycarbamoyl)phenyl]methyl]tetrazol-5-yl]benzoic acid is sourced from PubChem (CID 135357815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).