3-oxo-4H-chromene-4-carbonyl chloride

C10H7ClO3 — CID 22956846

IUPAC3-oxo-4H-chromene-4-carbonyl chloride
SMILESO=C(Cl)C1C(=O)COc2ccccc21
InChIInChI=1S/C10H7ClO3/c11-10(13)9-6-3-1-2-4-8(6)14-5-7(9)12/h1-4,9H,5H2
InChIKeyDMRJOOSTVOCEKP-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.50
Rot. Bonds1

About 3-oxo-4H-chromene-4-carbonyl chloride

3-oxo-4H-chromene-4-carbonyl chloride (PubChem CID 22956846) has the molecular formula C10H7ClO3 and a molecular weight of 210.62 g/mol. Its IUPAC name is 3-oxo-4H-chromene-4-carbonyl chloride.

Molecular Properties

Compound Name3-oxo-4H-chromene-4-carbonyl chloride
PubChem CID22956846
Molecular FormulaC10H7ClO3
Molecular Weight210.62 g/mol
Exact Mass210.01
IUPAC Name3-oxo-4H-chromene-4-carbonyl chloride
SMILESO=C(Cl)C1C(=O)COc2ccccc21
InChIInChI=1S/C10H7ClO3/c11-10(13)9-6-3-1-2-4-8(6)14-5-7(9)12/h1-4,9H,5H2
InChIKeyDMRJOOSTVOCEKP-UHFFFAOYSA-N
XLogP1.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

9,10-dihydroanthracene-9-carbonyl chloride
CID 14248600
5,11-dihydro-[1]benzoxepino[3,4-b]pyridine-11-carboxylic acid
CID 10421800
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-4H-chromen-3-one
CID 57185925
N-[(11S)-6,11-dihydrobenzo[c][1]benzoxepin-11-yl]acetamide
CID 125463978
2-methyl-1-(9H-xanthen-9-yl)propan-1-one
CID 79299133
5-methyl-3,5-dihydro-2H-1-benzoxepin-4-one
CID 84655541
N-(6,11-dihydrobenzo[c][1]benzoxepin-11-yl)hydroxylamine
CID 22463213
4,9b-dihydro-1H-chromeno[4,3-c]pyrazole-2-carboxylic acid
CID 67948791
sodium;hydride;9H-xanthene-9-carboxylic acid
CID 174314940
1-(2-oxo-3,4-dihydro-1H-naphthalene-1-carbonyl)-3,4-dihydro-1H-naphthalen-2-one
CID 175094651
2,3-dihydro-1-benzofuran-3-ol
CID 585896

Frequently Asked Questions

What is the IUPAC name of 3-oxo-4H-chromene-4-carbonyl chloride?
The IUPAC name of 3-oxo-4H-chromene-4-carbonyl chloride (CID 22956846) is 3-oxo-4H-chromene-4-carbonyl chloride.
What is the SMILES notation for 3-oxo-4H-chromene-4-carbonyl chloride?
The canonical SMILES for 3-oxo-4H-chromene-4-carbonyl chloride is O=C(Cl)C1C(=O)COc2ccccc21.
What is the InChIKey of 3-oxo-4H-chromene-4-carbonyl chloride?
The InChIKey is DMRJOOSTVOCEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClO3/c11-10(13)9-6-3-1-2-4-8(6)14-5-7(9)12/h1-4,9H,5H2.
What are the key properties of 3-oxo-4H-chromene-4-carbonyl chloride?
3-oxo-4H-chromene-4-carbonyl chloride has a molecular weight of 210.62 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-4H-chromene-4-carbonyl chloride is sourced from PubChem (CID 22956846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).