3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide

C10H12ClNO — CID 123237783

IUPAC3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide
SMILESCNC(=O)C1=CC(Cl)=CC=CCC1
InChIInChI=1S/C10H12ClNO/c1-12-10(13)8-5-3-2-4-6-9(11)7-8/h2,4,6-7H,3,5H2,1H3,(H,12,13)
InChIKeyWPTBLQUUYRBTED-UHFFFAOYSA-N
MW197.66 g/mol
LogP2.13
Rot. Bonds1

About 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide

3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide (PubChem CID 123237783) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound Name3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide
PubChem CID123237783
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide
SMILESCNC(=O)C1=CC(Cl)=CC=CCC1
InChIInChI=1S/C10H12ClNO/c1-12-10(13)8-5-3-2-4-6-9(11)7-8/h2,4,6-7H,3,5H2,1H3,(H,12,13)
InChIKeyWPTBLQUUYRBTED-UHFFFAOYSA-N
XLogP2.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide?
The IUPAC name of 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide (CID 123237783) is 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide?
The canonical SMILES for 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide is CNC(=O)C1=CC(Cl)=CC=CCC1.
What is the InChIKey of 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide?
The InChIKey is WPTBLQUUYRBTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO/c1-12-10(13)8-5-3-2-4-6-9(11)7-8/h2,4,6-7H,3,5H2,1H3,(H,12,13).
What are the key properties of 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide?
3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide has a molecular weight of 197.66 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-methylcycloocta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 123237783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).