(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide

C12H12ClN3O — CID 6929763

IUPAC(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
SMILESCN(C)c1ccc(/C=C(/C#N)C(N)=O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-16(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)17/h3-6H,1-2H3,(H2,15,17)/b9-5-
InChIKeyHDCDZYNPKYHIBT-UITAMQMPSA-N
MW249.70 g/mol
LogP1.80
Rot. Bonds3

About (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide

(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide (PubChem CID 6929763) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
PubChem CID6929763
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide
SMILESCN(C)c1ccc(/C=C(/C#N)C(N)=O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O/c1-16(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)17/h3-6H,1-2H3,(H2,15,17)/b9-5-
InChIKeyHDCDZYNPKYHIBT-UITAMQMPSA-N
XLogP1.80
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-chloro-4,5-dimethoxyphenyl)-2-cyanoprop-2-enamide
CID 54784956
[[2-chloro-4-(dimethylamino)phenyl]methylideneamino]urea
CID 168533720
3-[2-chloro-4-(dimethylamino)phenyl]prop-2-enoic acid
CID 53401618
(Z)-3-[4-[2-chloroethyl(ethyl)amino]-2-methylphenyl]-2-cyanoprop-2-enamide
CID 5356197
2-cyano-3-(2,4-dichlorophenyl)prop-2-enethioamide
CID 2737937
(Z)-3-(5-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enamide
CID 5383858
2-[(2,4-dichlorophenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241595
3-(2-bromo-5-chlorophenyl)-2-cyanoprop-2-enamide
CID 71991679
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
CID 57063759
(E)-3-(4-bromo-2-chlorophenyl)-2-cyano-N-methylprop-2-enamide
CID 75407852
2-cyano-3-(2,3,4-trichlorophenyl)prop-2-enoic acid
CID 78054740
(E)-2-cyano-3-(2,5-difluorophenyl)prop-2-enamide
CID 122366406

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide (CID 6929763) is (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide is CN(C)c1ccc(/C=C(/C#N)C(N)=O)c(Cl)c1.
What is the InChIKey of (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide?
The InChIKey is HDCDZYNPKYHIBT-UITAMQMPSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-16(2)10-4-3-8(11(13)6-10)5-9(7-14)12(15)17/h3-6H,1-2H3,(H2,15,17)/b9-5-.
What are the key properties of (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide?
(Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide has a molecular weight of 249.70 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-chloro-4-(dimethylamino)phenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 6929763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).