(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide

C12H10N2O3 — CID 21234538

IUPAC(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCc1cc2c(cc1/C=C(\C#N)C(N)=O)OCO2
InChIInChI=1S/C12H10N2O3/c1-7-2-10-11(17-6-16-10)4-8(7)3-9(5-13)12(14)15/h2-4H,6H2,1H3,(H2,14,15)/b9-3+
InChIKeyMVLQPDTXZOUBHI-YCRREMRBSA-N
MW230.22 g/mol
LogP1.12
Rot. Bonds2

About (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 21234538) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID21234538
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCc1cc2c(cc1/C=C(\C#N)C(N)=O)OCO2
InChIInChI=1S/C12H10N2O3/c1-7-2-10-11(17-6-16-10)4-8(7)3-9(5-13)12(14)15/h2-4H,6H2,1H3,(H2,14,15)/b9-3+
InChIKeyMVLQPDTXZOUBHI-YCRREMRBSA-N
XLogP1.12
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.12
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-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enamide
CID 9340802
3-(1,3-benzodioxol-4-yl)-2-cyanoprop-2-enamide
CID 47301808
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6164143
(E)-2-methyl-3-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoic acid
CID 116866140
(E)-2-cyano-3-(2,5-dimethylthiophen-3-yl)prop-2-enamide
CID 727729
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126099945
(E)-3-[5-(1,3-benzodioxol-5-yl)-1-methylimidazol-2-yl]-2-cyanoprop-2-enamide
CID 10565850
(E)-2-cyano-N-cyclopropyl-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enamide
CID 126209937
(E)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-cyclopropylprop-2-enamide
CID 6004554
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide (CID 21234538) is (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide is Cc1cc2c(cc1/C=C(\C#N)C(N)=O)OCO2.
What is the InChIKey of (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is MVLQPDTXZOUBHI-YCRREMRBSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-7-2-10-11(17-6-16-10)4-8(7)3-9(5-13)12(14)15/h2-4H,6H2,1H3,(H2,14,15)/b9-3+.
What are the key properties of (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 230.22 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(6-methyl-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 21234538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).