6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate

C15H14Cl2NO3- — CID 4744977

IUPAC6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=CCC1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)/p-1
InChIKeyFVUAQZYJHCRJGO-UHFFFAOYSA-M
MW327.19 g/mol
LogP1.94
Rot. Bonds4

About 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate

6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 4744977) has the molecular formula C15H14Cl2NO3- and a molecular weight of 327.19 g/mol. Its IUPAC name is 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID4744977
Molecular FormulaC15H14Cl2NO3-
Molecular Weight327.19 g/mol
Exact Mass326.04
IUPAC Name6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])C1CC=CCC1C(=O)NCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)/p-1
InChIKeyFVUAQZYJHCRJGO-UHFFFAOYSA-M
XLogP1.94
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550139
(1S,6R)-6-[(4-fluorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 7550137
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
(1R,2R,3R,4R)-3-[(3,4-dichlorophenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124764183
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
(1R,6S)-6-[(4-methylphenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7728149
N-[[3-[(cyclopent-3-ene-1-carbonylamino)methyl]phenyl]methyl]cyclopent-3-ene-1-carboxamide
CID 75437000
6-formyl-N-[[3-[[(6-formylcyclohex-3-ene-1-carbonyl)amino]methyl]phenyl]methyl]cyclohex-3-ene-1-carboxamide
CID 88882210
2-[(4-chloro-3-methylphenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120977329
5-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]pyrazolidine-3-carboxamide
CID 75255150
N-[[4-chloro-3-[(cyclopropanecarbonylamino)methyl]phenyl]methyl]cyclopropanecarboxamide
CID 67479328
(2S)-N-[(3,4-dichlorophenyl)methyl]-1-ethyl-5-oxopyrrolidine-2-carboxamide
CID 67458133

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate (CID 4744977) is 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])C1CC=CCC1C(=O)NCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is FVUAQZYJHCRJGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15Cl2NO3/c16-12-6-5-9(7-13(12)17)8-18-14(19)10-3-1-2-4-11(10)15(20)21/h1-2,5-7,10-11H,3-4,8H2,(H,18,19)(H,20,21)/p-1.
What are the key properties of 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate?
6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 327.19 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-dichlorophenyl)methylcarbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 4744977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).