2-methoxy-1,3-benzoxazole-7-carbaldehyde

C9H7NO3 — CID 131191307

IUPAC2-methoxy-1,3-benzoxazole-7-carbaldehyde
SMILESCOc1nc2cccc(C=O)c2o1
InChIInChI=1S/C9H7NO3/c1-12-9-10-7-4-2-3-6(5-11)8(7)13-9/h2-5H,1H3
InChIKeySSHKQBNRNLONOC-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.65
Rot. Bonds2

About 2-methoxy-1,3-benzoxazole-7-carbaldehyde

2-methoxy-1,3-benzoxazole-7-carbaldehyde (PubChem CID 131191307) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-methoxy-1,3-benzoxazole-7-carbaldehyde.

Molecular Properties

Compound Name2-methoxy-1,3-benzoxazole-7-carbaldehyde
PubChem CID131191307
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-methoxy-1,3-benzoxazole-7-carbaldehyde
SMILESCOc1nc2cccc(C=O)c2o1
InChIInChI=1S/C9H7NO3/c1-12-9-10-7-4-2-3-6(5-11)8(7)13-9/h2-5H,1H3
InChIKeySSHKQBNRNLONOC-UHFFFAOYSA-N
XLogP1.65
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-1,3-benzoxazole-4-carbaldehyde
CID 117274008
2-acetyl-1,3-benzoxazole-7-carbaldehyde
CID 130851785
7-(fluoromethyl)-2-methoxy-1,3-benzoxazole
CID 131169380
2-(2-methoxy-1,3-benzoxazol-7-yl)acetonitrile
CID 131189180
5,6-dimethyl-9-oxoxanthene-4-carbaldehyde
CID 156873174
2,3-dimethyl-4-oxochromene-8-carbaldehyde
CID 155387779
2-propan-2-yl-1-benzofuran-7-carbaldehyde
CID 121009085
2-methoxy-3-naphthalen-1-ylbenzaldehyde
CID 10879893
2-(2-formyl-6-methoxyphenyl)-3-methoxybenzaldehyde
CID 15694387
10-methoxyanthracene-1-carbaldehyde
CID 139642405
7-ethyl-1,3-benzoxazole-2-carbaldehyde
CID 131091388
3-methyl-2-oxochromene-8-carbaldehyde
CID 13429634

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,3-benzoxazole-7-carbaldehyde?
The IUPAC name of 2-methoxy-1,3-benzoxazole-7-carbaldehyde (CID 131191307) is 2-methoxy-1,3-benzoxazole-7-carbaldehyde.
What is the SMILES notation for 2-methoxy-1,3-benzoxazole-7-carbaldehyde?
The canonical SMILES for 2-methoxy-1,3-benzoxazole-7-carbaldehyde is COc1nc2cccc(C=O)c2o1.
What is the InChIKey of 2-methoxy-1,3-benzoxazole-7-carbaldehyde?
The InChIKey is SSHKQBNRNLONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c1-12-9-10-7-4-2-3-6(5-11)8(7)13-9/h2-5H,1H3.
What are the key properties of 2-methoxy-1,3-benzoxazole-7-carbaldehyde?
2-methoxy-1,3-benzoxazole-7-carbaldehyde has a molecular weight of 177.16 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,3-benzoxazole-7-carbaldehyde is sourced from PubChem (CID 131191307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).