N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide

C18H12Br2ClN3O4 — CID 4517295

IUPACN-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C18H12Br2ClN3O4/c1-2-28-17-13(19)6-10(7-14(17)20)5-11(9-22)18(25)23-15-4-3-12(21)8-16(15)24(26)27/h3-8H,2H2,1H3,(H,23,25)
InChIKeyHNVUFYREBNSLML-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.72
Rot. Bonds6

About N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide

N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide (PubChem CID 4517295) has the molecular formula C18H12Br2ClN3O4 and a molecular weight of 529.57 g/mol. Its IUPAC name is N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
PubChem CID4517295
Molecular FormulaC18H12Br2ClN3O4
Molecular Weight529.57 g/mol
Exact Mass526.89
IUPAC NameN-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C18H12Br2ClN3O4/c1-2-28-17-13(19)6-10(7-14(17)20)5-11(9-22)18(25)23-15-4-3-12(21)8-16(15)24(26)27/h3-8H,2H2,1H3,(H,23,25)
InChIKeyHNVUFYREBNSLML-UHFFFAOYSA-N
XLogP5.72
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.72
H-Bond Donors ≤ 51
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 N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-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)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-ethoxy-3,5-diiodophenyl)prop-2-enamide
CID 75409174
3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134612
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134687
2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-methoxy-2-nitrophenyl)prop-2-enamide
CID 3696175
(E)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-[3,5-diiodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 6269944
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
[4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] acetate
CID 3134652
(Z)-N-(4-chloro-2-nitrophenyl)-2-cyano-3-(2,4-dichlorophenyl)prop-2-enamide
CID 20834811
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134653
[2-bromo-4-[3-(4-chloro-2-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 3909741
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 5061300

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide (CID 4517295) is N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide is CCOc1c(Br)cc(C=C(C#N)C(=O)Nc2ccc(Cl)cc2[N+](=O)[O-])cc1Br.
What is the InChIKey of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide?
The InChIKey is HNVUFYREBNSLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2ClN3O4/c1-2-28-17-13(19)6-10(7-14(17)20)5-11(9-22)18(25)23-15-4-3-12(21)8-16(15)24(26)27/h3-8H,2H2,1H3,(H,23,25).
What are the key properties of N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide?
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide has a molecular weight of 529.57 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-nitrophenyl)-2-cyano-3-(3,5-dibromo-4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4517295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).