(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide

C15H13ClN4O — CID 15687077

IUPAC(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide
SMILESCN(C)c1nc2ccccc2c(Cl)c1/C=C(\C#N)C(N)=O
InChIInChI=1S/C15H13ClN4O/c1-20(2)15-11(7-9(8-17)14(18)21)13(16)10-5-3-4-6-12(10)19-15/h3-7H,1-2H3,(H2,18,21)/b9-7+
InChIKeySFWHSSLFOHBLOB-VQHVLOKHSA-N
MW300.75 g/mol
LogP2.35
Rot. Bonds3

About (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide

(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide (PubChem CID 15687077) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide
PubChem CID15687077
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide
SMILESCN(C)c1nc2ccccc2c(Cl)c1/C=C(\C#N)C(N)=O
InChIInChI=1S/C15H13ClN4O/c1-20(2)15-11(7-9(8-17)14(18)21)13(16)10-5-3-4-6-12(10)19-15/h3-7H,1-2H3,(H2,18,21)/b9-7+
InChIKeySFWHSSLFOHBLOB-VQHVLOKHSA-N
XLogP2.35
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

(E)-2-cyano-3-(1,2-diphenylindol-3-yl)prop-2-enamide
CID 2361503
3-(2-bromo-6-chlorophenyl)-2-cyanoprop-2-enamide
CID 136573910
(Z)-2-cyano-3-(2-propan-2-yloxynaphthalen-1-yl)prop-2-enamide
CID 958381
3-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-1-benzothiophene-2-sulfonic acid
CID 5381024
(E)-2-cyano-3-(3-hydroxyquinolin-4-yl)prop-2-enoic acid
CID 19956348
(2E,4E)-2-cyano-5-(dimethylamino)-5-phenylpenta-2,4-dienamide
CID 99722458
2-benzoyl-3-(2,6-dichlorophenyl)prop-2-enenitrile
CID 5044481
(2E,4Z)-2-cyano-4-methyl-5-phenylpenta-2,4-dienamide
CID 6069826
3-(3-chloro-2-fluorophenyl)-2-cyanoprop-2-enamide
CID 57063759
(Z)-2-cyano-3-(3,5-dihydroxynaphthalen-2-yl)prop-2-enamide
CID 67015291
2-cyano-4-phenylpent-2-enamide
CID 3282081
2-cyano-3-(3-methylphenyl)prop-2-enamide
CID 3601300

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide (CID 15687077) is (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide is CN(C)c1nc2ccccc2c(Cl)c1/C=C(\C#N)C(N)=O.
What is the InChIKey of (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide?
The InChIKey is SFWHSSLFOHBLOB-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H13ClN4O/c1-20(2)15-11(7-9(8-17)14(18)21)13(16)10-5-3-4-6-12(10)19-15/h3-7H,1-2H3,(H2,18,21)/b9-7+.
What are the key properties of (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide?
(E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide has a molecular weight of 300.75 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-chloro-2-(dimethylamino)quinolin-3-yl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 15687077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).