6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide

C8H10ClNO — CID 150992639

IUPAC6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C(N)=O)C=CC=CC1Cl
InChIInChI=1S/C8H10ClNO/c1-8(7(10)11)5-3-2-4-6(8)9/h2-6H,1H3,(H2,10,11)
InChIKeyLSLBORUZSGZOSI-UHFFFAOYSA-N
MW171.63 g/mol
LogP1.21
Rot. Bonds1

About 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide

6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide (PubChem CID 150992639) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide.

Molecular Properties

Compound Name6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
PubChem CID150992639
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide
SMILESCC1(C(N)=O)C=CC=CC1Cl
InChIInChI=1S/C8H10ClNO/c1-8(7(10)11)5-3-2-4-6(8)9/h2-6H,1H3,(H2,10,11)
InChIKeyLSLBORUZSGZOSI-UHFFFAOYSA-N
XLogP1.21
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,6-dichlorocyclohexa-2,4-dien-1-yl)ethanone
CID 150946013
6-chlorocyclohexa-2,4-diene-1,1-diamine
CID 174711807
6-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]-1-methylcyclohexa-2,4-diene-1-carboxamide
CID 150212211
(1,6-dimethylcyclohexa-2,4-dien-1-yl) carbamate
CID 141274704
(1S)-6-chloro-1-ethylcyclohexa-2,4-dien-1-ol
CID 175335226
6,6-dimethylcyclohexa-2,4-diene-1-carbonyl chloride
CID 19367926
bromo 1,6-dimethylcyclohexa-2,4-diene-1-carboxylate
CID 174689520
6-methyl-6-propanoylcyclohexa-2,4-diene-1-carboxylic acid
CID 149363120
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
1-(6-hydroxy-6-methylcyclohexa-2,4-dien-1-yl)propan-1-one
CID 157098442
(1,6-dichlorocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174997196
5,6-dichloro-5-[(1,6-dichlorocyclohexa-2,4-dien-1-yl)disulfanyl]cyclohexa-1,3-diene
CID 175564922

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide?
The IUPAC name of 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide (CID 150992639) is 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide.
What is the SMILES notation for 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide?
The canonical SMILES for 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide is CC1(C(N)=O)C=CC=CC1Cl.
What is the InChIKey of 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide?
The InChIKey is LSLBORUZSGZOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClNO/c1-8(7(10)11)5-3-2-4-6(8)9/h2-6H,1H3,(H2,10,11).
What are the key properties of 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide?
6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide has a molecular weight of 171.63 g/mol, XLogP of 1.21, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-methylcyclohexa-2,4-diene-1-carboxamide is sourced from PubChem (CID 150992639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).