(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

C19H15BrN2O3 — CID 6164143

IUPAC(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2Br)OCO3)cc1C
InChIInChI=1S/C19H15BrN2O3/c1-11-3-4-15(5-12(11)2)22-19(23)14(9-21)6-13-7-17-18(8-16(13)20)25-10-24-17/h3-8H,10H2,1-2H3,(H,22,23)/b14-6+
InChIKeyYEEKXMMUEYHNJC-MKMNVTDBSA-N
MW399.24 g/mol
LogP4.34
Rot. Bonds3

About (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (PubChem CID 6164143) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
PubChem CID6164143
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Name(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2Br)OCO3)cc1C
InChIInChI=1S/C19H15BrN2O3/c1-11-3-4-15(5-12(11)2)22-19(23)14(9-21)6-13-7-17-18(8-16(13)20)25-10-24-17/h3-8H,10H2,1-2H3,(H,22,23)/b14-6+
InChIKeyYEEKXMMUEYHNJC-MKMNVTDBSA-N
XLogP4.34
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.34
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'}

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 689818
3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 6166417
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 6278330
(E)-N-(1,3-benzodioxol-5-yl)-2-cyano-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 112979323
3-(3-bromophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 3362257
(Z)-2-cyano-3-(2,3-dimethoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 99905493
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 112979324
(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[[(E)-3-(1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]phenyl]-2-cyanoprop-2-enamide
CID 139225054
(E)-N-(1,3-benzodioxol-5-yl)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enamide
CID 19629277
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide (CID 6164143) is (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C/c2cc3c(cc2Br)OCO3)cc1C.
What is the InChIKey of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
The InChIKey is YEEKXMMUEYHNJC-MKMNVTDBSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c1-11-3-4-15(5-12(11)2)22-19(23)14(9-21)6-13-7-17-18(8-16(13)20)25-10-24-17/h3-8H,10H2,1-2H3,(H,22,23)/b14-6+.
What are the key properties of (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide?
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide has a molecular weight of 399.24 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 6164143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).