N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide

C11H11N5O3 — CID 135721012

IUPACN-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide
SMILESCC(=O)c1cc(C)cc(NC(=O)c2nn[nH]n2)c1O
InChIInChI=1S/C11H11N5O3/c1-5-3-7(6(2)17)9(18)8(4-5)12-11(19)10-13-15-16-14-10/h3-4,18H,1-2H3,(H,12,19)(H,13,14,15,16)
InChIKeyRWPOMLCYWUMBNS-UHFFFAOYSA-N
MW261.24 g/mol
LogP0.67
Rot. Bonds3

About N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide

N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide (PubChem CID 135721012) has the molecular formula C11H11N5O3 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide
PubChem CID135721012
Molecular FormulaC11H11N5O3
Molecular Weight261.24 g/mol
Exact Mass261.09
IUPAC NameN-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide
SMILESCC(=O)c1cc(C)cc(NC(=O)c2nn[nH]n2)c1O
InChIInChI=1S/C11H11N5O3/c1-5-3-7(6(2)17)9(18)8(4-5)12-11(19)10-13-15-16-14-10/h3-4,18H,1-2H3,(H,12,19)(H,13,14,15,16)
InChIKeyRWPOMLCYWUMBNS-UHFFFAOYSA-N
XLogP0.67
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide?
The IUPAC name of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide (CID 135721012) is N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide.
What is the SMILES notation for N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide?
The canonical SMILES for N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide is CC(=O)c1cc(C)cc(NC(=O)c2nn[nH]n2)c1O.
What is the InChIKey of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide?
The InChIKey is RWPOMLCYWUMBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O3/c1-5-3-7(6(2)17)9(18)8(4-5)12-11(19)10-13-15-16-14-10/h3-4,18H,1-2H3,(H,12,19)(H,13,14,15,16).
What are the key properties of N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide?
N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 0.67, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-2-hydroxy-5-methylphenyl)-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 135721012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).