(Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid

C12H9N3O2 — CID 20537803

IUPAC(Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid
SMILESCNc1ccc(/C(C#N)=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C12H9N3O2/c1-15-9-4-2-8(3-5-9)10(6-13)11(7-14)12(16)17/h2-5,15H,1H3,(H,16,17)/b11-10+
InChIKeyFODHLSHYBVAXCR-ZHACJKMWSA-N
MW227.22 g/mol
LogP1.61
Rot. Bonds3

About (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid

(Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid (PubChem CID 20537803) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid
PubChem CID20537803
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name(Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid
SMILESCNc1ccc(/C(C#N)=C(\C#N)C(=O)O)cc1
InChIInChI=1S/C12H9N3O2/c1-15-9-4-2-8(3-5-9)10(6-13)11(7-14)12(16)17/h2-5,15H,1H3,(H,16,17)/b11-10+
InChIKeyFODHLSHYBVAXCR-ZHACJKMWSA-N
XLogP1.61
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(methylamino)phenyl]-3-oxopropanenitrile
CID 156767557
[4-(methylamino)benzoyl]oxidanium
CID 20625574
(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
CID 134264137
(4-acetylphenyl)-[4-(methylamino)phenyl]-(oxomethylidene)azanium
CID 58861566
N-(3-cyanophenyl)-4-(methylamino)benzamide
CID 62166375
(E)-3-amino-2-cyano-3-phenylprop-2-enoic acid
CID 66601927
3-cyano-2-naphthalen-2-yl-3-phenylprop-2-enoic acid
CID 175810262
2-cyano-3,3-bis(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 70669576
3-[[4-(methylamino)benzoyl]amino]propanoic acid
CID 119092205
N-[2-(carbamoylamino)ethyl]-4-(methylamino)benzamide
CID 83114529
4-hydroxy-N-[4-(methylamino)phenyl]benzamide
CID 91493666
2-(dimethylamino)-1-[4-(methylamino)phenyl]ethanone
CID 55296835

Frequently Asked Questions

What is the IUPAC name of (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid (CID 20537803) is (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid is CNc1ccc(/C(C#N)=C(\C#N)C(=O)O)cc1.
What is the InChIKey of (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid?
The InChIKey is FODHLSHYBVAXCR-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-15-9-4-2-8(3-5-9)10(6-13)11(7-14)12(16)17/h2-5,15H,1H3,(H,16,17)/b11-10+.
What are the key properties of (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid?
(Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid has a molecular weight of 227.22 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2,3-dicyano-3-[4-(methylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 20537803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).