(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

C16H10FN3O7 — CID 9207805

IUPAC(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10FN3O7/c17-11-3-2-10(6-13(11)20(24)25)18-16(21)4-1-9-5-14-15(27-8-26-14)7-12(9)19(22)23/h1-7H,8H2,(H,18,21)/b4-1+
InChIKeyKBROYOPHLUZFKQ-DAFODLJHSA-N
MW375.27 g/mol
LogP3.02
Rot. Bonds5

About (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 9207805) has the molecular formula C16H10FN3O7 and a molecular weight of 375.27 g/mol. Its IUPAC name is (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID9207805
Molecular FormulaC16H10FN3O7
Molecular Weight375.27 g/mol
Exact Mass375.05
IUPAC Name(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
SMILESO=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10FN3O7/c17-11-3-2-10(6-13(11)20(24)25)18-16(21)4-1-9-5-14-15(27-8-26-14)7-12(9)19(22)23/h1-7H,8H2,(H,18,21)/b4-1+
InChIKeyKBROYOPHLUZFKQ-DAFODLJHSA-N
XLogP3.02
TPSA133.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(3-methylsulfonylphenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9072331
methyl 2,4-difluoro-5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoate
CID 24659357
dimethyl 5-[[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzene-1,3-dicarboxylate
CID 27667592
N-(4-fluoro-3-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 874270
4-chloro-N'-[(E)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoyl]benzohydrazide
CID 9206851
(E)-N-cyclopropyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9210128
(E)-N-[2,6-di(propan-2-yl)phenyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9191928
(E)-N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9426934
(2E,4E)-N-(4-fluoro-3-nitrophenyl)hexa-2,4-dienamide
CID 26696924
methyl 3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 86018632
(E)-N-[2-(2,4-dichlorophenyl)ethyl]-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9269419
(E)-3-(4-tert-butylphenyl)-N-(4-fluoro-3-nitrophenyl)prop-2-enamide
CID 844305

Frequently Asked Questions

What is the IUPAC name of (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide (CID 9207805) is (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is O=C(/C=C/c1cc2c(cc1[N+](=O)[O-])OCO2)Nc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is KBROYOPHLUZFKQ-DAFODLJHSA-N. The full InChI is InChI=1S/C16H10FN3O7/c17-11-3-2-10(6-13(11)20(24)25)18-16(21)4-1-9-5-14-15(27-8-26-14)7-12(9)19(22)23/h1-7H,8H2,(H,18,21)/b4-1+.
What are the key properties of (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 375.27 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-fluoro-3-nitrophenyl)-3-(6-nitro-1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 9207805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).