2-(3-chloropropyl)chromen-4-one

C12H11ClO2 — CID 11127898

IUPAC2-(3-chloropropyl)chromen-4-one
SMILESO=c1cc(CCCCl)oc2ccccc12
InChIInChI=1S/C12H11ClO2/c13-7-3-4-9-8-11(14)10-5-1-2-6-12(10)15-9/h1-2,5-6,8H,3-4,7H2
InChIKeyVXDCKVHGLQNXNX-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.96
Rot. Bonds3

About 2-(3-chloropropyl)chromen-4-one

2-(3-chloropropyl)chromen-4-one (PubChem CID 11127898) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 2-(3-chloropropyl)chromen-4-one.

Molecular Properties

Compound Name2-(3-chloropropyl)chromen-4-one
PubChem CID11127898
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name2-(3-chloropropyl)chromen-4-one
SMILESO=c1cc(CCCCl)oc2ccccc12
InChIInChI=1S/C12H11ClO2/c13-7-3-4-9-8-11(14)10-5-1-2-6-12(10)15-9/h1-2,5-6,8H,3-4,7H2
InChIKeyVXDCKVHGLQNXNX-UHFFFAOYSA-N
XLogP2.96
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloropropyl)-7-methoxychromen-4-one
CID 134910908
2-(hydroxymethyl)chromen-4-one
CID 12536095
2-[3-(1H-imidazol-2-ylamino)propyl]chromen-4-one
CID 141023383
2-(7-hydroxypentadecyl)chromen-4-one
CID 175037169
copper;2-phenylchromen-4-one
CID 175169427
2-[2-(3-hydroxy-4-methoxyphenyl)ethyl]chromen-4-one
CID 162852587
2-(2,2-dimethylbut-3-enyl)chromen-4-one
CID 166444430
2-propoxychromen-4-one
CID 19038250
methanamine;2-methylchromen-4-one
CID 91311034
2-phenylchromen-4-one
CID 90124083
2-heptylchromene-4-thione
CID 154713564
7-hydroxy-2-(2-phenylethyl)chromen-4-one
CID 10890802

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)chromen-4-one?
The IUPAC name of 2-(3-chloropropyl)chromen-4-one (CID 11127898) is 2-(3-chloropropyl)chromen-4-one.
What is the SMILES notation for 2-(3-chloropropyl)chromen-4-one?
The canonical SMILES for 2-(3-chloropropyl)chromen-4-one is O=c1cc(CCCCl)oc2ccccc12.
What is the InChIKey of 2-(3-chloropropyl)chromen-4-one?
The InChIKey is VXDCKVHGLQNXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c13-7-3-4-9-8-11(14)10-5-1-2-6-12(10)15-9/h1-2,5-6,8H,3-4,7H2.
What are the key properties of 2-(3-chloropropyl)chromen-4-one?
2-(3-chloropropyl)chromen-4-one has a molecular weight of 222.67 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)chromen-4-one is sourced from PubChem (CID 11127898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).