(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C14H13BrClNO3 — CID 103775279

IUPAC(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C14H13BrClNO3/c15-11-6-5-8(16)7-12(11)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)/t9-,10+/m1/s1
InChIKeyUWQPRDLZAHDYOI-ZJUUUORDSA-N
MW358.62 g/mol
LogP3.71
Rot. Bonds3

About (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 103775279) has the molecular formula C14H13BrClNO3 and a molecular weight of 358.62 g/mol. Its IUPAC name is (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID103775279
Molecular FormulaC14H13BrClNO3
Molecular Weight358.62 g/mol
Exact Mass356.98
IUPAC Name(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Br
InChIInChI=1S/C14H13BrClNO3/c15-11-6-5-8(16)7-12(11)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)/t9-,10+/m1/s1
InChIKeyUWQPRDLZAHDYOI-ZJUUUORDSA-N
XLogP3.71
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.62
LogP ≤ 53.71
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

N-(2-bromo-5-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 81271769
N-(2-bromo-5-chlorophenyl)cyclohex-3-ene-1-carboxamide
CID 81272331
(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
6-[(5-bromo-2,4-difluorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 102846194
N-(2-bromo-5-chlorophenyl)cyclobutanecarboxamide
CID 81272636
(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
(1S,6R)-6-[(4-bromo-2,6-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962097
N-(2-bromo-5-chlorophenyl)cyclohexanecarboxamide
CID 81272184
N-(2-bromo-5-chlorophenyl)azetidine-3-carboxamide
CID 81271143
(1R,6R)-6-[(2-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 40872987
2-[(2-bromo-5-chlorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 81279700
2-[(2-bromo-4-chlorophenyl)carbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391211

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 103775279) is (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cc(Cl)ccc1Br.
What is the InChIKey of (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UWQPRDLZAHDYOI-ZJUUUORDSA-N. The full InChI is InChI=1S/C14H13BrClNO3/c15-11-6-5-8(16)7-12(11)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)/t9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 358.62 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-bromo-5-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 103775279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).