(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H13ClN2O3 — CID 93174037

IUPAC(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H13ClN2O3/c14-11-10(6-3-7-15-11)16-12(17)8-4-1-2-5-9(8)13(18)19/h1-3,6-9H,4-5H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyHYGZAUJLJFCCBG-BDAKNGLRSA-N
MW280.71 g/mol
LogP2.34
Rot. Bonds3

About (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 93174037) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID93174037
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccnc1Cl
InChIInChI=1S/C13H13ClN2O3/c14-11-10(6-3-7-15-11)16-12(17)8-4-1-2-5-9(8)13(18)19/h1-3,6-9H,4-5H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1
InChIKeyHYGZAUJLJFCCBG-BDAKNGLRSA-N
XLogP2.34
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[2-(dimethylamino)-3-pyridinyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 60941713
(1R,6R)-6-(pyrimidin-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 1224876
N-(2-chloro-3-pyridinyl)-2-methylpyrrolidine-3-carboxamide
CID 79388659
(1R,2R,4R)-N-(2-chloro-3-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 98296679
(1R,2S,4S)-N-(2-chloro-3-pyridinyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 40605958
2-amino-N-(2-chloro-3-pyridinyl)cyclohexane-1-carboxamide
CID 64822363
2-[[(1S,6R)-6-carboxycyclohex-3-ene-1-carbonyl]amino]benzoic acid
CID 747081
6-[(2-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45330903
(1R,6R)-6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 790829
6-[(5-hydroxynaphthalen-1-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 45331621
6-[(2-ethylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 2865228
(1R,6R)-6-[[2-(dimethylcarbamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 34355646

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 93174037) is (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)[C@H]1CC=CC[C@H]1C(=O)Nc1cccnc1Cl.
What is the InChIKey of (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HYGZAUJLJFCCBG-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H13ClN2O3/c14-11-10(6-3-7-15-11)16-12(17)8-4-1-2-5-9(8)13(18)19/h1-3,6-9H,4-5H2,(H,16,17)(H,18,19)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 280.71 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-chloro-3-pyridinyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93174037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).