2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid

C17H12N2O2 — CID 76652102

IUPAC2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid
SMILESN#CC=Cc1ccc2c(c1)c1ccccc1n2CC(=O)O
InChIInChI=1S/C17H12N2O2/c18-9-3-4-12-7-8-16-14(10-12)13-5-1-2-6-15(13)19(16)11-17(20)21/h1-8,10H,11H2,(H,20,21)
InChIKeyQEZBWEMOEZUQFI-UHFFFAOYSA-N
MW276.30 g/mol
LogP3.42
Rot. Bonds3

About 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid

2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid (PubChem CID 76652102) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid
PubChem CID76652102
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Name2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid
SMILESN#CC=Cc1ccc2c(c1)c1ccccc1n2CC(=O)O
InChIInChI=1S/C17H12N2O2/c18-9-3-4-12-7-8-16-14(10-12)13-5-1-2-6-15(13)19(16)11-17(20)21/h1-8,10H,11H2,(H,20,21)
InChIKeyQEZBWEMOEZUQFI-UHFFFAOYSA-N
XLogP3.42
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-cyanoethenyl)carbazol-9-yl]-N-[(2S,3S)-1,3-dihydroxybutan-2-yl]acetamide
CID 135122053
3-(9-butylcarbazol-3-yl)prop-2-enenitrile
CID 174814508
2-[(E)-3-(9-ethylcarbazol-3-yl)-1-phenylprop-2-enylidene]propanedinitrile
CID 102262296
(3E)-4-(9-ethylcarbazol-3-yl)buta-1,3-diene-1,1,2-tricarbonitrile
CID 171377802
(E)-N-ethyl-3-(9-ethylcarbazol-3-yl)prop-2-enamide
CID 55394225
3-(9-ethylcarbazol-3-yl)-2-fluoroprop-2-enoic acid
CID 79736980
9-benzyl-3-[(E)-prop-1-enyl]carbazole
CID 89489502
2-[2-(hydroxymethoxy)carbazol-9-yl]acetic acid;methane;yttrium
CID 157189840
(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
CID 2208030
2-[(9-hexylcarbazol-3-yl)methylidene]propanedinitrile
CID 102047016
2-[(5Z)-5-[[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 59685458
2-[2-[5-(6-cyanonaphthalen-2-yl)oxypentoxy]carbazol-9-yl]acetic acid
CID 58948679

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid?
The IUPAC name of 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid (CID 76652102) is 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid.
What is the SMILES notation for 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid?
The canonical SMILES for 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid is N#CC=Cc1ccc2c(c1)c1ccccc1n2CC(=O)O.
What is the InChIKey of 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid?
The InChIKey is QEZBWEMOEZUQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c18-9-3-4-12-7-8-16-14(10-12)13-5-1-2-6-15(13)19(16)11-17(20)21/h1-8,10H,11H2,(H,20,21).
What are the key properties of 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid?
2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid has a molecular weight of 276.30 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanoethenyl)carbazol-9-yl]acetic acid is sourced from PubChem (CID 76652102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).