(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

C14H11Cl3NO3- — CID 7428500

IUPAC(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-12-6-8(16)2-4-11(12)17/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/p-1/t9-,10+/m0/s1
InChIKeyQKBPDVBZTVJMLY-VHSXEESVSA-M
MW347.61 g/mol
LogP2.83
Rot. Bonds3

About (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate

(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7428500) has the molecular formula C14H11Cl3NO3- and a molecular weight of 347.61 g/mol. Its IUPAC name is (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7428500
Molecular FormulaC14H11Cl3NO3-
Molecular Weight347.61 g/mol
Exact Mass345.98
IUPAC Name(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
SMILESO=C([O-])[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-12-6-8(16)2-4-11(12)17/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/p-1/t9-,10+/m0/s1
InChIKeyQKBPDVBZTVJMLY-VHSXEESVSA-M
XLogP2.83
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.61
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,6R)-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 6944635
(1S,6S)-6-[(3-acetylphenyl)carbamoyl]-4-chlorocyclohex-3-ene-1-carboxylate
CID 7334600
2-[(2,5-dichlorophenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 53270465
(1S,6R)-4-chloro-6-[(2-methoxy-5-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7428479
(1S,6S)-4-chloro-6-(1,3-thiazol-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylate
CID 6936851
(1S,6R)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802344
(1R,6S)-4-chloro-6-[(3,4-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 802341
(1R,2S,3R,4S)-3-[(2,5-dichlorophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11871732
6-[(5-chloro-2-methoxyphenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744696
1-N-(2,5-dichlorophenyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130599
(1S,6R)-6-(1,3-benzothiazol-2-ylcarbamoyl)-4-chlorocyclohex-3-ene-1-carboxylate
CID 7122726
(1S,6S)-6-[(2-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7058222

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate (CID 7428500) is (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is O=C([O-])[C@H]1CC=C(Cl)C[C@H]1C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is QKBPDVBZTVJMLY-VHSXEESVSA-M. The full InChI is InChI=1S/C14H12Cl3NO3/c15-7-1-3-9(14(20)21)10(5-7)13(19)18-12-6-8(16)2-4-11(12)17/h1-2,4,6,9-10H,3,5H2,(H,18,19)(H,20,21)/p-1/t9-,10+/m0/s1.
What are the key properties of (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate?
(1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 347.61 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-4-chloro-6-[(2,5-dichlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7428500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).