(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide

C19H16BrN3O4 — CID 26479680

IUPAC(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C19H16BrN3O4/c1-22(2)19(24)15(11-21)9-14-5-8-18(17(20)10-14)27-12-13-3-6-16(7-4-13)23(25)26/h3-10H,12H2,1-2H3/b15-9-
InChIKeyOOVCEIPMVKNLCR-DHDCSXOGSA-N
MW430.26 g/mol
LogP3.93
Rot. Bonds6

About (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide

(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide (PubChem CID 26479680) has the molecular formula C19H16BrN3O4 and a molecular weight of 430.26 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
PubChem CID26479680
Molecular FormulaC19H16BrN3O4
Molecular Weight430.26 g/mol
Exact Mass429.03
IUPAC Name(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide
SMILESCN(C)C(=O)/C(C#N)=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1
InChIInChI=1S/C19H16BrN3O4/c1-22(2)19(24)15(11-21)9-14-5-8-18(17(20)10-14)27-12-13-3-6-16(7-4-13)23(25)26/h3-10H,12H2,1-2H3/b15-9-
InChIKeyOOVCEIPMVKNLCR-DHDCSXOGSA-N
XLogP3.93
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.26
LogP ≤ 53.93
H-Bond Donors ≤ 50
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-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-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

3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 20990242
2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 4224032
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-nitrophenyl)prop-2-enamide
CID 75409044
(E)-2-cyano-3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-enamide
CID 1285852
(Z)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 92989217
3-[3-bromo-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 3850586
(E)-2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enethioamide
CID 6154363
(Z)-2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 26479686
2-cyano-N,N-dimethyl-3-[2-[(3-nitrophenyl)methoxy]phenyl]prop-2-enamide
CID 1285845
2-benzoyl-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4036263
2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 9185113
ethyl (E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyanoprop-2-enoate
CID 7321150

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide (CID 26479680) is (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide is CN(C)C(=O)/C(C#N)=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1.
What is the InChIKey of (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
The InChIKey is OOVCEIPMVKNLCR-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H16BrN3O4/c1-22(2)19(24)15(11-21)9-14-5-8-18(17(20)10-14)27-12-13-3-6-16(7-4-13)23(25)26/h3-10H,12H2,1-2H3/b15-9-.
What are the key properties of (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide?
(Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide has a molecular weight of 430.26 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(4-nitrophenyl)methoxy]phenyl]-2-cyano-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 26479680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).