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

C14H13Cl3N2O3 — CID 40596714

IUPAC(1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl3N2O3/c15-7-5-10(16)12(11(17)6-7)18-19-13(20)8-3-1-2-4-9(8)14(21)22/h1-2,5-6,8-9,18H,3-4H2,(H,19,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyLJSZSQVPHABSGJ-IUCAKERBSA-N
MW363.63 g/mol
LogP3.76
Rot. Bonds4

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

(1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 40596714) has the molecular formula C14H13Cl3N2O3 and a molecular weight of 363.63 g/mol. Its IUPAC name is (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID40596714
Molecular FormulaC14H13Cl3N2O3
Molecular Weight363.63 g/mol
Exact Mass362.00
IUPAC Name(1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@@H]1C(=O)NNc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl3N2O3/c15-7-5-10(16)12(11(17)6-7)18-19-13(20)8-3-1-2-4-9(8)14(21)22/h1-2,5-6,8-9,18H,3-4H2,(H,19,20)(H,21,22)/t8-,9-/m0/s1
InChIKeyLJSZSQVPHABSGJ-IUCAKERBSA-N
XLogP3.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.63
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 40596714) is (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@@H]1C(=O)NNc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is LJSZSQVPHABSGJ-IUCAKERBSA-N. The full InChI is InChI=1S/C14H13Cl3N2O3/c15-7-5-10(16)12(11(17)6-7)18-19-13(20)8-3-1-2-4-9(8)14(21)22/h1-2,5-6,8-9,18H,3-4H2,(H,19,20)(H,21,22)/t8-,9-/m0/s1.
What are the key properties of (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 363.63 g/mol, XLogP of 3.76, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2,4,6-trichloroanilino)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 40596714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).