(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C15H12N2O6 — CID 9034422

IUPAC(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCc1ccco1
InChIInChI=1S/C15H12N2O6/c18-15(16-8-11-2-1-5-21-11)4-3-10-6-13-14(23-9-22-13)7-12(10)17(19)20/h1-7H,8-9H2,(H,16,18)/b4-3+
InChIKeyFMZUWAUYZWUAQB-ONEGZZNKSA-N
MW316.27 g/mol
LogP2.25
Rot. Bonds5

About (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9034422) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9034422
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Name(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCc1ccco1
InChIInChI=1S/C15H12N2O6/c18-15(16-8-11-2-1-5-21-11)4-3-10-6-13-14(23-9-22-13)7-12(10)17(19)20/h1-7H,8-9H2,(H,16,18)/b4-3+
InChIKeyFMZUWAUYZWUAQB-ONEGZZNKSA-N
XLogP2.25
TPSA103.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-N-[(2-chlorophenyl)methyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9209740
methyl 2-[[(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]acetate
CID 93045200
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 9483449
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
2-methyl-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]furan-3-carbohydrazide
CID 9326477
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9269419
(E)-N-[2-[(2-cyanophenyl)methylsulfanyl]ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9471813
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9207805
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
(E)-1-(3-hydroxyphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 19562768

Frequently Asked Questions

What is the IUPAC name of (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9034422) is (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)NCc1ccco1.
What is the InChIKey of (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is FMZUWAUYZWUAQB-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H12N2O6/c18-15(16-8-11-2-1-5-21-11)4-3-10-6-13-14(23-9-22-13)7-12(10)17(19)20/h1-7H,8-9H2,(H,16,18)/b4-3+.
What are the key properties of (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 316.27 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(furan-2-ylmethyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9034422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).