(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H12BrCl2NO3 — CID 104962097

IUPAC(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H12BrCl2NO3/c15-7-5-10(16)12(11(17)6-7)18-13(19)8-3-1-2-4-9(8)14(20)21/h1-2,5-6,8-9H,3-4H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1
InChIKeyQZEIWLUONPRTCW-BDAKNGLRSA-N
MW393.06 g/mol
LogP4.36
Rot. Bonds3

About (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962097) has the molecular formula C14H12BrCl2NO3 and a molecular weight of 393.06 g/mol. Its IUPAC name is (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962097
Molecular FormulaC14H12BrCl2NO3
Molecular Weight393.06 g/mol
Exact Mass390.94
IUPAC Name(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1c(Cl)cc(Br)cc1Cl
InChIInChI=1S/C14H12BrCl2NO3/c15-7-5-10(16)12(11(17)6-7)18-13(19)8-3-1-2-4-9(8)14(20)21/h1-2,5-6,8-9H,3-4H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1
InChIKeyQZEIWLUONPRTCW-BDAKNGLRSA-N
XLogP4.36
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.06
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 60942132
N-(4-bromo-2,6-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714914
(1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40596714
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103775279
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
(1R,6S)-6-[(3,5-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6942206
2-[(4-bromo-2,6-dichlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 64816884
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
(1S,6R)-6-[(2,6-dimethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7109014
cis-(1S,2R)-2-[(2,4,6-trichlorophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 42300958
(1S,6R)-6-[(3-chloro-5-fluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 107363761

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962097) is (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1c(Cl)cc(Br)cc1Cl.
What is the InChIKey of (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QZEIWLUONPRTCW-BDAKNGLRSA-N. The full InChI is InChI=1S/C14H12BrCl2NO3/c15-7-5-10(16)12(11(17)6-7)18-13(19)8-3-1-2-4-9(8)14(20)21/h1-2,5-6,8-9H,3-4H2,(H,18,19)(H,20,21)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 393.06 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).