2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone

C12H12ClNO — CID 171813558

IUPAC2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone
SMILESCC1C=CC=c2[nH]cc(C(=O)CCl)c2=C1
InChIInChI=1S/C12H12ClNO/c1-8-3-2-4-11-9(5-8)10(7-14-11)12(15)6-13/h2-5,7-8,14H,6H2,1H3
InChIKeyKDONRXSENMRWRC-UHFFFAOYSA-N
MW221.69 g/mol
LogP1.20
Rot. Bonds2

About 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone

2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone (PubChem CID 171813558) has the molecular formula C12H12ClNO and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone
PubChem CID171813558
Molecular FormulaC12H12ClNO
Molecular Weight221.69 g/mol
Exact Mass221.06
IUPAC Name2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone
SMILESCC1C=CC=c2[nH]cc(C(=O)CCl)c2=C1
InChIInChI=1S/C12H12ClNO/c1-8-3-2-4-11-9(5-8)10(7-14-11)12(15)6-13/h2-5,7-8,14H,6H2,1H3
InChIKeyKDONRXSENMRWRC-UHFFFAOYSA-N
XLogP1.20
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone (CID 171813558) is 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone is CC1C=CC=c2[nH]cc(C(=O)CCl)c2=C1.
What is the InChIKey of 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone?
The InChIKey is KDONRXSENMRWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO/c1-8-3-2-4-11-9(5-8)10(7-14-11)12(15)6-13/h2-5,7-8,14H,6H2,1H3.
What are the key properties of 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone?
2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone has a molecular weight of 221.69 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(5-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)ethanone is sourced from PubChem (CID 171813558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).