(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid

C20H16N2O2 — CID 163558325

IUPAC(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid
SMILESC=CC(C)n1c2ccccc2c2cc(/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C20H16N2O2/c1-3-13(2)22-18-7-5-4-6-16(18)17-11-14(8-9-19(17)22)10-15(12-21)20(23)24/h3-11,13H,1H2,2H3,(H,23,24)/b15-10-
InChIKeyFPAIFLMPPBTLGH-GDNBJRDFSA-N
MW316.36 g/mol
LogP4.53
Rot. Bonds4

About (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid

(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid (PubChem CID 163558325) has the molecular formula C20H16N2O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid
PubChem CID163558325
Molecular FormulaC20H16N2O2
Molecular Weight316.36 g/mol
Exact Mass316.12
IUPAC Name(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid
SMILESC=CC(C)n1c2ccccc2c2cc(/C=C(/C#N)C(=O)O)ccc21
InChIInChI=1S/C20H16N2O2/c1-3-13(2)22-18-7-5-4-6-16(18)17-11-14(8-9-19(17)22)10-15(12-21)20(23)24/h3-11,13H,1H2,2H3,(H,23,24)/b15-10-
InChIKeyFPAIFLMPPBTLGH-GDNBJRDFSA-N
XLogP4.53
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
(E)-2-cyano-3-(9-methylcarbazol-3-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 27520772
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
(E)-2-cyano-3-(9-ethylcarbazol-3-yl)prop-2-enethioamide
CID 101167613
6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
CID 101056880
9-propan-2-ylcarbazole-3-carbaldehyde
CID 16762077
(E)-2-(benzenesulfonyl)-3-(9-ethylcarbazol-3-yl)prop-2-enenitrile
CID 2208030
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
(2E,4E)-5-[9-[4-[4-[3-[(1E,3Z)-4-carboxy-4-isocyanobuta-1,3-dienyl]carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]-2-cyanopenta-2,4-dienoic acid
CID 59685487
3-[(E)-2-carboxy-2-cyanoethenyl]phenolate
CID 54694255

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid (CID 163558325) is (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid is C=CC(C)n1c2ccccc2c2cc(/C=C(/C#N)C(=O)O)ccc21.
What is the InChIKey of (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid?
The InChIKey is FPAIFLMPPBTLGH-GDNBJRDFSA-N. The full InChI is InChI=1S/C20H16N2O2/c1-3-13(2)22-18-7-5-4-6-16(18)17-11-14(8-9-19(17)22)10-15(12-21)20(23)24/h3-11,13H,1H2,2H3,(H,23,24)/b15-10-.
What are the key properties of (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid?
(Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid has a molecular weight of 316.36 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(9-but-3-en-2-ylcarbazol-3-yl)-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 163558325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).