6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

C14H16ClNO3 — CID 123686628

IUPAC6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-13,16-17H,3-4H2,(H,18,19)
InChIKeyRSOWSDSMQUCFHK-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.74
Rot. Bonds4

About 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 123686628) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID123686628
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(O)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-13,16-17H,3-4H2,(H,18,19)
InChIKeyRSOWSDSMQUCFHK-UHFFFAOYSA-N
XLogP2.74
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S,6S)-6-[(4-chlorophenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 795167
6-[[[2-(4-chlorophenyl)acetyl]amino]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4744770
2-(4-chloroanilino)-2-cyclopropylacetic acid
CID 61310557
6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120555
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43120582
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
1-N-(4-chlorophenyl)-2-N-pyridin-4-ylcyclohex-4-ene-1,2-dicarboxamide
CID 18873761
6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 102829017
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43562179

Frequently Asked Questions

What is the IUPAC name of 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 123686628) is 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(O)Nc1ccc(Cl)cc1.
What is the InChIKey of 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is RSOWSDSMQUCFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-9-5-7-10(8-6-9)16-13(17)11-3-1-2-4-12(11)14(18)19/h1-2,5-8,11-13,16-17H,3-4H2,(H,18,19).
What are the key properties of 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 281.74 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chloroanilino)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 123686628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).