(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C14H12Cl2NO3- — CID 6944635

IUPAC(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2NO3/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10-/m1/s1
InChIKeyGBALWYGHLDPXRV-NXEZZACHSA-M
MW313.16 g/mol
LogP2.26
Rot. Bonds3

About (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 6944635) has the molecular formula C14H12Cl2NO3- and a molecular weight of 313.16 g/mol. Its IUPAC name is (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID6944635
Molecular FormulaC14H12Cl2NO3-
Molecular Weight313.16 g/mol
Exact Mass312.02
IUPAC Name(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H13Cl2NO3/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10-/m1/s1
InChIKeyGBALWYGHLDPXRV-NXEZZACHSA-M
XLogP2.26
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 52.26
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,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428500
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222
2-[(2,5-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270465
(1S,6S)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958335
(1R,6R)-6-[[2-[(3-chlorophenyl)carbamoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6958338
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279
(1S,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127036
(1R,6R)-6-[(3,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7127034
(1R,2S,3R,4S)-3-[(2,5-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11871732
(1R,6R)-6-[(2-chloro-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 897870
1-N-(2,5-dichlorophenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130599

Frequently Asked Questions

What is the IUPAC name of (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 6944635) is (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is GBALWYGHLDPXRV-NXEZZACHSA-M. The full InChI is InChI=1S/C14H13Cl2NO3/c15-8-5-6-11(16)12(7-8)17-13(18)9-3-1-2-4-10(9)14(19)20/h1-2,5-7,9-10H,3-4H2,(H,17,18)(H,19,20)/p-1/t9-,10-/m1/s1.
What are the key properties of (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 313.16 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 6944635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).