N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

C16H18N2O3 — CID 4053930

IUPACN-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2noc3c2CCCCC3)c1
InChIInChI=1S/C16H18N2O3/c1-10-7-8-13(19)12(9-10)17-16(20)15-11-5-3-2-4-6-14(11)21-18-15/h7-9,19H,2-6H2,1H3,(H,17,20)
InChIKeySKKDSNUNWDBIPA-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.21
Rot. Bonds2

About N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide

N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (PubChem CID 4053930) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
PubChem CID4053930
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC NameN-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide
SMILESCc1ccc(O)c(NC(=O)c2noc3c2CCCCC3)c1
InChIInChI=1S/C16H18N2O3/c1-10-7-8-13(19)12(9-10)17-16(20)15-11-5-3-2-4-6-14(11)21-18-15/h7-9,19H,2-6H2,1H3,(H,17,20)
InChIKeySKKDSNUNWDBIPA-UHFFFAOYSA-N
XLogP3.21
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The IUPAC name of N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide (CID 4053930) is N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is Cc1ccc(O)c(NC(=O)c2noc3c2CCCCC3)c1.
What is the InChIKey of N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
The InChIKey is SKKDSNUNWDBIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-10-7-8-13(19)12(9-10)17-16(20)15-11-5-3-2-4-6-14(11)21-18-15/h7-9,19H,2-6H2,1H3,(H,17,20).
What are the key properties of N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide?
N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide has a molecular weight of 286.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylphenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,2]oxazole-3-carboxamide is sourced from PubChem (CID 4053930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).