3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one

C12H10ClNO3 — CID 15202113

IUPAC3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one
SMILESCOn1c2cccccc-2c(C(=O)CCl)c1=O
InChIInChI=1S/C12H10ClNO3/c1-17-14-9-6-4-2-3-5-8(9)11(12(14)16)10(15)7-13/h2-6H,7H2,1H3
InChIKeyNGDLCVPHVXTLPQ-UHFFFAOYSA-N
MW251.67 g/mol
LogP1.43
Rot. Bonds3

About 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one

3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one (PubChem CID 15202113) has the molecular formula C12H10ClNO3 and a molecular weight of 251.67 g/mol. Its IUPAC name is 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one.

Molecular Properties

Compound Name3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one
PubChem CID15202113
Molecular FormulaC12H10ClNO3
Molecular Weight251.67 g/mol
Exact Mass251.03
IUPAC Name3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one
SMILESCOn1c2cccccc-2c(C(=O)CCl)c1=O
InChIInChI=1S/C12H10ClNO3/c1-17-14-9-6-4-2-3-5-8(9)11(12(14)16)10(15)7-13/h2-6H,7H2,1H3
InChIKeyNGDLCVPHVXTLPQ-UHFFFAOYSA-N
XLogP1.43
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.67
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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chlorobenzene;2-chloro-1-phenylethanone
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6-(2-methoxyphenyl)-2-oxo-1-propylpyridine-3-carbonyl chloride
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methyl 1-benzyl-4-(4-methylphenyl)-2-oxopyridine-3-carboxylate
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1-(2-bromo-4-methoxy-6-methylphenyl)-2-chloroethanone
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CID 171004605

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one?
The IUPAC name of 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one (CID 15202113) is 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one.
What is the SMILES notation for 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one?
The canonical SMILES for 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one is COn1c2cccccc-2c(C(=O)CCl)c1=O.
What is the InChIKey of 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one?
The InChIKey is NGDLCVPHVXTLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO3/c1-17-14-9-6-4-2-3-5-8(9)11(12(14)16)10(15)7-13/h2-6H,7H2,1H3.
What are the key properties of 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one?
3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one has a molecular weight of 251.67 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroacetyl)-1-methoxycyclohepta[b]pyrrol-2-one is sourced from PubChem (CID 15202113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).