(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid

C17H15ClN2O2 — CID 163563416

IUPAC(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(Cl)c2)c2c1C1CC[C@@H]2C1
InChIInChI=1S/C17H15ClN2O2/c18-11-2-1-3-12(7-11)20-16-15-10-5-4-9(6-10)14(15)13(8-19-16)17(21)22/h1-3,7-10H,4-6H2,(H,19,20)(H,21,22)/t9?,10-/m1/s1
InChIKeyFTEOHECIGVAXEC-QVDQXJPCSA-N
MW314.77 g/mol
LogP4.54
Rot. Bonds3

About (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid

(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid (PubChem CID 163563416) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid.

Molecular Properties

Compound Name(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
PubChem CID163563416
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid
SMILESO=C(O)c1cnc(Nc2cccc(Cl)c2)c2c1C1CC[C@@H]2C1
InChIInChI=1S/C17H15ClN2O2/c18-11-2-1-3-12(7-11)20-16-15-10-5-4-9(6-10)14(15)13(8-19-16)17(21)22/h1-3,7-10H,4-6H2,(H,19,20)(H,21,22)/t9?,10-/m1/s1
InChIKeyFTEOHECIGVAXEC-QVDQXJPCSA-N
XLogP4.54
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloroanilino)pyrimidine-5-carboxylic acid
CID 28906082
5,6-dichloro-4-(3-chloroanilino)pyridine-3-carboxylic acid
CID 118412418
N-(3-chlorophenyl)-5-cyclopropylpyrimidin-2-amine
CID 126516203
4-(3-chloroanilino)-1-methylpyrrolo[3,2-c]pyridine-7-carboxylic acid;N-methylcyclohexanamine;hydrochloride
CID 68869752
[3-(3,5-dichloroanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone;hydrochloride
CID 161326320
3-chloroaniline;2-(3-chloroanilino)pyridine-3-carboxylic acid
CID 158959245
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-methylanilino)-4-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-trien-6-yl]methanone;hydrochloride
CID 162325676
5-(3-chloroanilino)-N-cycloheptyl-2H-triazole-4-carboxamide
CID 50929119
6-(3-chloroanilino)-N-(cyclobutylmethyl)-4-cyclopropylpyridine-3-carboxamide
CID 11233590
3-amino-6-(3-chloroanilino)pyridazine-4-carboxylic acid
CID 117103127
6-(3-chloroanilino)-2-methyl-5-nitropyridine-3-carboxylic acid
CID 166667358
3,5-dibromo-N-(3-chlorophenyl)pyridin-2-amine
CID 13314026

Frequently Asked Questions

What is the IUPAC name of (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid?
The IUPAC name of (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid (CID 163563416) is (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid.
What is the SMILES notation for (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid?
The canonical SMILES for (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid is O=C(O)c1cnc(Nc2cccc(Cl)c2)c2c1C1CC[C@@H]2C1.
What is the InChIKey of (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid?
The InChIKey is FTEOHECIGVAXEC-QVDQXJPCSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-11-2-1-3-12(7-11)20-16-15-10-5-4-9(6-10)14(15)13(8-19-16)17(21)22/h1-3,7-10H,4-6H2,(H,19,20)(H,21,22)/t9?,10-/m1/s1.
What are the key properties of (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid?
(1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid has a molecular weight of 314.77 g/mol, XLogP of 4.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-(3-chloroanilino)-4-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-6-carboxylic acid is sourced from PubChem (CID 163563416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).