3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde

C9H7NO3 — CID 3042977

IUPAC3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde
SMILESCn1c(=O)oc2cc(C=O)ccc21
InChIInChI=1S/C9H7NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-5H,1H3
InChIKeyVNHQFRPZBXFNTO-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.94
Rot. Bonds1

About 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde

3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde (PubChem CID 3042977) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde
PubChem CID3042977
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde
SMILESCn1c(=O)oc2cc(C=O)ccc21
InChIInChI=1S/C9H7NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-5H,1H3
InChIKeyVNHQFRPZBXFNTO-UHFFFAOYSA-N
XLogP0.94
TPSA52.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-Chloroacetyl)-2,3-dihydro-1,3-benzoxazol-2-one
CID 1988981
2(3H)-Benzoxazolone, 6-acetyl-
CID 689054
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
2-Oxo-2,3-dihydro-1,3-benzoxazole-6-carbaldehyde
CID 391474
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
2(3H)-Benzoxazolone, 6-(phenylacetyl)-
CID 391454
6-Benzoyl-2(3H)-benzoxazolone
CID 41225
6-(1-Oxopropyl)-2(3H)-benzoxazolone
CID 3042947
Methyl 2-oxo-2,3-dihydro-1,3-benzoxazole-6-carboxylate
CID 12564532
3-Benzoyl-3H-benzooxazol-2-one
CID 689063
3-Methoxy-4-(pyrrolidin-1-yl)benzaldehyde
CID 6500387

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
The IUPAC name of 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde (CID 3042977) is 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde.
What is the SMILES notation for 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
The canonical SMILES for 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde is Cn1c(=O)oc2cc(C=O)ccc21.
What is the InChIKey of 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
The InChIKey is VNHQFRPZBXFNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-10-7-3-2-6(5-11)4-8(7)13-9(10)12/h2-5H,1H3.
What are the key properties of 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde?
3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 0.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1,3-benzoxazole-6-carbaldehyde is sourced from PubChem (CID 3042977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).