2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride

C12H10ClNO2 — CID 142894828

IUPAC2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride
SMILESCC1=CC=c2[nH]cc(C(=O)C(=O)Cl)c2=CC1
InChIInChI=1S/C12H10ClNO2/c1-7-2-4-8-9(11(15)12(13)16)6-14-10(8)5-3-7/h3-6,14H,2H2,1H3
InChIKeyCCMRDHCCMZKDKM-UHFFFAOYSA-N
MW235.67 g/mol
LogP0.87
Rot. Bonds2

About 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride

2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride (PubChem CID 142894828) has the molecular formula C12H10ClNO2 and a molecular weight of 235.67 g/mol. Its IUPAC name is 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride
PubChem CID142894828
Molecular FormulaC12H10ClNO2
Molecular Weight235.67 g/mol
Exact Mass235.04
IUPAC Name2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride
SMILESCC1=CC=c2[nH]cc(C(=O)C(=O)Cl)c2=CC1
InChIInChI=1S/C12H10ClNO2/c1-7-2-4-8-9(11(15)12(13)16)6-14-10(8)5-3-7/h3-6,14H,2H2,1H3
InChIKeyCCMRDHCCMZKDKM-UHFFFAOYSA-N
XLogP0.87
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride?
The IUPAC name of 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride (CID 142894828) is 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride.
What is the SMILES notation for 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride?
The canonical SMILES for 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride is CC1=CC=c2[nH]cc(C(=O)C(=O)Cl)c2=CC1.
What is the InChIKey of 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride?
The InChIKey is CCMRDHCCMZKDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClNO2/c1-7-2-4-8-9(11(15)12(13)16)6-14-10(8)5-3-7/h3-6,14H,2H2,1H3.
What are the key properties of 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride?
2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride has a molecular weight of 235.67 g/mol, XLogP of 0.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methyl-1,5-dihydrocyclohepta[b]pyrrol-3-yl)-2-oxoacetyl chloride is sourced from PubChem (CID 142894828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).