(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide

C13H13ClN4O3 — CID 108820252

IUPAC(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-2-5-16-13(19)9(7-15)8-17-12-6-10(18(20)21)3-4-11(12)14/h3-4,6,8,17H,2,5H2,1H3,(H,16,19)/b9-8-
InChIKeyLYEREKNEWKPTKO-HJWRWDBZSA-N
MW308.73 g/mol
LogP2.59
Rot. Bonds6

About (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide

(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide (PubChem CID 108820252) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
PubChem CID108820252
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C\Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C13H13ClN4O3/c1-2-5-16-13(19)9(7-15)8-17-12-6-10(18(20)21)3-4-11(12)14/h3-4,6,8,17H,2,5H2,1H3,(H,16,19)/b9-8-
InChIKeyLYEREKNEWKPTKO-HJWRWDBZSA-N
XLogP2.59
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-(2-chloro-5-nitroanilino)-N-(3-chloropropyl)-2-cyanoprop-2-enamide
CID 108854083
(Z)-2-cyano-3-(2,5-dichloroanilino)-N-propylprop-2-enamide
CID 108820177
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-3-(2-chloro-5-nitroanilino)-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839601
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840717
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863351
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 108820625
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
2-[[(Z)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846633
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(2-propan-2-ylanilino)prop-2-enamide
CID 108853632

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide (CID 108820252) is (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C\Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide?
The InChIKey is LYEREKNEWKPTKO-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c1-2-5-16-13(19)9(7-15)8-17-12-6-10(18(20)21)3-4-11(12)14/h3-4,6,8,17H,2,5H2,1H3,(H,16,19)/b9-8-.
What are the key properties of (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide?
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide has a molecular weight of 308.73 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 108820252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).