chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate

C12H14ClNO2 — CID 145351046

IUPACchloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate
SMILESCC1CCC2=CCC=CC=C2N1C(=O)OCl
InChIInChI=1S/C12H14ClNO2/c1-9-7-8-10-5-3-2-4-6-11(10)14(9)12(15)16-13/h2,4-6,9H,3,7-8H2,1H3
InChIKeyZBTJFJWRCVYUGL-UHFFFAOYSA-N
MW239.70 g/mol
LogP3.53
Rot. Bonds

About chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate

chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate (PubChem CID 145351046) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate.

Molecular Properties

Compound Namechloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate
PubChem CID145351046
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namechloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate
SMILESCC1CCC2=CCC=CC=C2N1C(=O)OCl
InChIInChI=1S/C12H14ClNO2/c1-9-7-8-10-5-3-2-4-6-11(10)14(9)12(15)16-13/h2,4-6,9H,3,7-8H2,1H3
InChIKeyZBTJFJWRCVYUGL-UHFFFAOYSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate?
The IUPAC name of chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate (CID 145351046) is chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate.
What is the SMILES notation for chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate?
The canonical SMILES for chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate is CC1CCC2=CCC=CC=C2N1C(=O)OCl.
What is the InChIKey of chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate?
The InChIKey is ZBTJFJWRCVYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-9-7-8-10-5-3-2-4-6-11(10)14(9)12(15)16-13/h2,4-6,9H,3,7-8H2,1H3.
What are the key properties of chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate?
chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro 2-methyl-2,3,4,6-tetrahydrocyclohepta[b]pyridine-1-carboxylate is sourced from PubChem (CID 145351046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).