(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C18H14BrN3O3 — CID 124656897

IUPAC(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2ccc(Br)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H14BrN3O3/c1-11-3-5-15(7-12(11)2)21-18(23)14(10-20)8-13-4-6-16(19)17(9-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b14-8-
InChIKeyBPQRLTQXZBULNX-ZSOIEALJSA-N
MW400.23 g/mol
LogP4.52
Rot. Bonds4

About (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 124656897) has the molecular formula C18H14BrN3O3 and a molecular weight of 400.23 g/mol. Its IUPAC name is (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID124656897
Molecular FormulaC18H14BrN3O3
Molecular Weight400.23 g/mol
Exact Mass399.02
IUPAC Name(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2ccc(Br)c([N+](=O)[O-])c2)cc1C
InChIInChI=1S/C18H14BrN3O3/c1-11-3-5-15(7-12(11)2)21-18(23)14(10-20)8-13-4-6-16(19)17(9-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b14-8-
InChIKeyBPQRLTQXZBULNX-ZSOIEALJSA-N
XLogP4.52
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 54.52
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 124658495
(Z)-3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94843173
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
(E)-2-cyano-3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6066054
2-cyano-N-(3,4-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 839869
N-(4-bromophenyl)-2-cyano-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 5012981
(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960
3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 5209209
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 124656897) is (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2ccc(Br)c([N+](=O)[O-])c2)cc1C.
What is the InChIKey of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is BPQRLTQXZBULNX-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H14BrN3O3/c1-11-3-5-15(7-12(11)2)21-18(23)14(10-20)8-13-4-6-16(19)17(9-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b14-8-.
What are the key properties of (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 400.23 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 124656897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).