3-methyl-2-oxochromene-6-carbaldehyde

C11H8O3 — CID 13429635

IUPAC3-methyl-2-oxochromene-6-carbaldehyde
SMILESCc1cc2cc(C=O)ccc2oc1=O
InChIInChI=1S/C11H8O3/c1-7-4-9-5-8(6-12)2-3-10(9)14-11(7)13/h2-6H,1H3
InChIKeyNCKFSUXVFFHTNI-UHFFFAOYSA-N
MW188.18 g/mol
LogP1.91
Rot. Bonds1

About 3-methyl-2-oxochromene-6-carbaldehyde

3-methyl-2-oxochromene-6-carbaldehyde (PubChem CID 13429635) has the molecular formula C11H8O3 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3-methyl-2-oxochromene-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2-oxochromene-6-carbaldehyde
PubChem CID13429635
Molecular FormulaC11H8O3
Molecular Weight188.18 g/mol
Exact Mass188.05
IUPAC Name3-methyl-2-oxochromene-6-carbaldehyde
SMILESCc1cc2cc(C=O)ccc2oc1=O
InChIInChI=1S/C11H8O3/c1-7-4-9-5-8(6-12)2-3-10(9)14-11(7)13/h2-6H,1H3
InChIKeyNCKFSUXVFFHTNI-UHFFFAOYSA-N
XLogP1.91
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-3-methylchromen-2-one
CID 14956088
1-benzofuran-2,5-dicarbaldehyde
CID 18349269
3-methyl-6-propan-2-ylchromen-2-one
CID 54590794
2-propyl-1-benzofuran-5-carbaldehyde
CID 139928925
2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-carbaldehyde
CID 167734414
dihydroxy(oxo)phosphanium;3-methylchromen-2-one
CID 175149371
naphthalene-2,6-dicarbaldehyde
CID 159038637
3-methyl-2-oxochromene-8-carbaldehyde
CID 13429634
6-methylnaphthalene-2-carbaldehyde
CID 6452268
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-1-benzofuran-5-carbaldehyde
CID 10758885
ethyl 4-[4-(5-formyl-1-benzofuran-2-yl)phenoxy]butanoate
CID 10665674
2-oxo-6-(3-oxoprop-1-enyl)chromene-3-carboxylic acid
CID 169459926

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxochromene-6-carbaldehyde?
The IUPAC name of 3-methyl-2-oxochromene-6-carbaldehyde (CID 13429635) is 3-methyl-2-oxochromene-6-carbaldehyde.
What is the SMILES notation for 3-methyl-2-oxochromene-6-carbaldehyde?
The canonical SMILES for 3-methyl-2-oxochromene-6-carbaldehyde is Cc1cc2cc(C=O)ccc2oc1=O.
What is the InChIKey of 3-methyl-2-oxochromene-6-carbaldehyde?
The InChIKey is NCKFSUXVFFHTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O3/c1-7-4-9-5-8(6-12)2-3-10(9)14-11(7)13/h2-6H,1H3.
What are the key properties of 3-methyl-2-oxochromene-6-carbaldehyde?
3-methyl-2-oxochromene-6-carbaldehyde has a molecular weight of 188.18 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxochromene-6-carbaldehyde is sourced from PubChem (CID 13429635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).