4H-1,3-benzoxazine-2-carbaldehyde

C9H7NO2 — CID 175327829

IUPAC4H-1,3-benzoxazine-2-carbaldehyde
SMILESO=CC1=NCc2ccccc2O1
InChIInChI=1S/C9H7NO2/c11-6-9-10-5-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2
InChIKeySAKMVVFLIARPFR-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.18
Rot. Bonds1

About 4H-1,3-benzoxazine-2-carbaldehyde

4H-1,3-benzoxazine-2-carbaldehyde (PubChem CID 175327829) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 4H-1,3-benzoxazine-2-carbaldehyde.

Molecular Properties

Compound Name4H-1,3-benzoxazine-2-carbaldehyde
PubChem CID175327829
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name4H-1,3-benzoxazine-2-carbaldehyde
SMILESO=CC1=NCc2ccccc2O1
InChIInChI=1S/C9H7NO2/c11-6-9-10-5-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2
InChIKeySAKMVVFLIARPFR-UHFFFAOYSA-N
XLogP1.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-4H-1,3-benzoxazine
CID 19099047
9H-xanthene
CID 7107
10H-chromeno[2,3-b]pyrazine
CID 140937622
11H-benzo[c][1]benzoxepin-6-one
CID 827435
sulfuric acid;9H-xanthene
CID 69337657
N-(2,4,4-trimethylpentan-2-yl)-4H-1,3-benzoxazin-2-amine
CID 71658691
biphenylene;9H-xanthene
CID 69049558
4-amino-5H-1,3-benzoxazepin-2-one
CID 68806976
4H-1,3-benzoxathiin-2-one
CID 21485852
11,12-dihydro-[1]benzoxocino[4,3-b]pyridin-5-one
CID 165346789
7H-benzo[d][1]benzoxepin-6-one
CID 149159158
3H-1-benzofuran-2-one;phosphorous acid
CID 161350819

Frequently Asked Questions

What is the IUPAC name of 4H-1,3-benzoxazine-2-carbaldehyde?
The IUPAC name of 4H-1,3-benzoxazine-2-carbaldehyde (CID 175327829) is 4H-1,3-benzoxazine-2-carbaldehyde.
What is the SMILES notation for 4H-1,3-benzoxazine-2-carbaldehyde?
The canonical SMILES for 4H-1,3-benzoxazine-2-carbaldehyde is O=CC1=NCc2ccccc2O1.
What is the InChIKey of 4H-1,3-benzoxazine-2-carbaldehyde?
The InChIKey is SAKMVVFLIARPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c11-6-9-10-5-7-3-1-2-4-8(7)12-9/h1-4,6H,5H2.
What are the key properties of 4H-1,3-benzoxazine-2-carbaldehyde?
4H-1,3-benzoxazine-2-carbaldehyde has a molecular weight of 161.16 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-1,3-benzoxazine-2-carbaldehyde is sourced from PubChem (CID 175327829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).