2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

C17H14N2O2 — CID 82163978

IUPAC2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESN#Cc1ccccc1CN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C17H14N2O2/c18-8-13-3-1-2-4-14(13)9-19-10-15-6-5-12(17(20)21)7-16(15)11-19/h1-7H,9-11H2,(H,20,21)
InChIKeyNYXVPMFWDPAFTP-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.77
Rot. Bonds3

About 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid

2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (PubChem CID 82163978) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
PubChem CID82163978
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid
SMILESN#Cc1ccccc1CN1Cc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C17H14N2O2/c18-8-13-3-1-2-4-14(13)9-19-10-15-6-5-12(17(20)21)7-16(15)11-19/h1-7H,9-11H2,(H,20,21)
InChIKeyNYXVPMFWDPAFTP-UHFFFAOYSA-N
XLogP2.77
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
1-[(2-cyanophenyl)methyl]indole-5-carboxylic acid
CID 63748946
2-(2-cyano-6-methylphenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107106197
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
2-[2-(cyanomethylamino)-2-oxoethyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103999972
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-(2-carboxyethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163503
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
1-[(2-cyanophenyl)methyl]-4-ethylpiperidine-4-carboxylic acid
CID 63126646
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107275649
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The IUPAC name of 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid (CID 82163978) is 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is N#Cc1ccccc1CN1Cc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
The InChIKey is NYXVPMFWDPAFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c18-8-13-3-1-2-4-14(13)9-19-10-15-6-5-12(17(20)21)7-16(15)11-19/h1-7H,9-11H2,(H,20,21).
What are the key properties of 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid?
2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methyl]-1,3-dihydroisoindole-5-carboxylic acid is sourced from PubChem (CID 82163978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).