(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide

C18H12BrN3O6 — CID 6278330

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)/C(C#N)=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H12BrN3O6/c1-26-15-3-2-12(22(24)25)6-14(15)21-18(23)11(8-20)4-10-5-16-17(7-13(10)19)28-9-27-16/h2-7H,9H2,1H3,(H,21,23)/b11-4+
InChIKeyAIVVCTWZFUJHHG-NYYWCZLTSA-N
MW446.21 g/mol
LogP3.64
Rot. Bonds5

About (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (PubChem CID 6278330) has the molecular formula C18H12BrN3O6 and a molecular weight of 446.21 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
PubChem CID6278330
Molecular FormulaC18H12BrN3O6
Molecular Weight446.21 g/mol
Exact Mass444.99
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)/C(C#N)=C/c1cc2c(cc1Br)OCO2
InChIInChI=1S/C18H12BrN3O6/c1-26-15-3-2-12(22(24)25)6-14(15)21-18(23)11(8-20)4-10-5-16-17(7-13(10)19)28-9-27-16/h2-7H,9H2,1H3,(H,21,23)/b11-4+
InChIKeyAIVVCTWZFUJHHG-NYYWCZLTSA-N
XLogP3.64
TPSA123.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(E)-2-cyano-N-(2-methoxy-5-nitrophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 19174151
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 6258142
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6164143
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
[2-[2-cyano-3-(2-methoxy-5-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-acetamidobenzenesulfonate
CID 3359164
2-cyano-3-(2,3-dimethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 5233621
(E)-2-cyano-3-[2-(dimethylamino)-5-nitrophenyl]-N-(2-methoxyphenyl)prop-2-enamide
CID 126006719
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126099945
(E)-3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 6069350
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
2-cyano-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 3134826
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide (CID 6278330) is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is COc1ccc([N+](=O)[O-])cc1NC(=O)/C(C#N)=C/c1cc2c(cc1Br)OCO2.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
The InChIKey is AIVVCTWZFUJHHG-NYYWCZLTSA-N. The full InChI is InChI=1S/C18H12BrN3O6/c1-26-15-3-2-12(22(24)25)6-14(15)21-18(23)11(8-20)4-10-5-16-17(7-13(10)19)28-9-27-16/h2-7H,9H2,1H3,(H,21,23)/b11-4+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide?
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide has a molecular weight of 446.21 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6278330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).