3-(chloromethyl)-4,5,7-trimethylchromen-2-one

C13H13ClO2 — CID 12868232

IUPAC3-(chloromethyl)-4,5,7-trimethylchromen-2-one
SMILESCc1cc(C)c2c(C)c(CCl)c(=O)oc2c1
InChIInChI=1S/C13H13ClO2/c1-7-4-8(2)12-9(3)10(6-14)13(15)16-11(12)5-7/h4-5H,6H2,1-3H3
InChIKeyGJVOGAWFNBXZQQ-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.46
Rot. Bonds1

About 3-(chloromethyl)-4,5,7-trimethylchromen-2-one

3-(chloromethyl)-4,5,7-trimethylchromen-2-one (PubChem CID 12868232) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(chloromethyl)-4,5,7-trimethylchromen-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-4,5,7-trimethylchromen-2-one
PubChem CID12868232
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name3-(chloromethyl)-4,5,7-trimethylchromen-2-one
SMILESCc1cc(C)c2c(C)c(CCl)c(=O)oc2c1
InChIInChI=1S/C13H13ClO2/c1-7-4-8(2)12-9(3)10(6-14)13(15)16-11(12)5-7/h4-5H,6H2,1-3H3
InChIKeyGJVOGAWFNBXZQQ-UHFFFAOYSA-N
XLogP3.46
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1,3,5-trimethylbenzene;methane
CID 158287443
7,9-dimethyl-3H-chromeno[4,3-d]pyrazol-4-one
CID 14293860
2-chloro-N-[(5,7-dimethyl-2-oxochromen-4-yl)methyl]propanamide
CID 110274784
4-[(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)methyl]benzonitrile
CID 87816608
2-(2-aminoethyl)-5,7-dimethylchromen-4-one;hydrochloride
CID 82020794
3,4,6-trimethyl-2-phenyl-1-benzofuran
CID 134310059
4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 17250960
2-(2-bromo-4,6-dimethyl-1-benzofuran-3-yl)acetamide
CID 4904344
3-chloro-4,6-dimethyl-1-benzofuran-2-carboxylic acid
CID 141393833
4-(3-chloro-4-fluoroanilino)-5,7-dimethylchromen-2-one
CID 848622
5-methoxy-4,7-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)chromen-2-one
CID 4914020
2-[3-[(3-chlorophenyl)methyl]-4,7-dimethyl-2-oxochromen-5-yl]oxyacetic acid
CID 24797548

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4,5,7-trimethylchromen-2-one?
The IUPAC name of 3-(chloromethyl)-4,5,7-trimethylchromen-2-one (CID 12868232) is 3-(chloromethyl)-4,5,7-trimethylchromen-2-one.
What is the SMILES notation for 3-(chloromethyl)-4,5,7-trimethylchromen-2-one?
The canonical SMILES for 3-(chloromethyl)-4,5,7-trimethylchromen-2-one is Cc1cc(C)c2c(C)c(CCl)c(=O)oc2c1.
What is the InChIKey of 3-(chloromethyl)-4,5,7-trimethylchromen-2-one?
The InChIKey is GJVOGAWFNBXZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-7-4-8(2)12-9(3)10(6-14)13(15)16-11(12)5-7/h4-5H,6H2,1-3H3.
What are the key properties of 3-(chloromethyl)-4,5,7-trimethylchromen-2-one?
3-(chloromethyl)-4,5,7-trimethylchromen-2-one has a molecular weight of 236.70 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4,5,7-trimethylchromen-2-one is sourced from PubChem (CID 12868232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).