(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide

C18H15N3O7 — CID 135949811

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
SMILESCOc1cc(/C=N/NC(=O)/C=C/c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15N3O7/c1-26-16-8-12(6-13(18(16)23)21(24)25)9-19-20-17(22)5-3-11-2-4-14-15(7-11)28-10-27-14/h2-9,23H,10H2,1H3,(H,20,22)/b5-3+,19-9+
InChIKeyRMHICHDMNOFLSA-WSJMPXRGSA-N
MW385.33 g/mol
LogP2.20
Rot. Bonds6

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide (PubChem CID 135949811) has the molecular formula C18H15N3O7 and a molecular weight of 385.33 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
PubChem CID135949811
Molecular FormulaC18H15N3O7
Molecular Weight385.33 g/mol
Exact Mass385.09
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
SMILESCOc1cc(/C=N/NC(=O)/C=C/c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1O
InChIInChI=1S/C18H15N3O7/c1-26-16-8-12(6-13(18(16)23)21(24)25)9-19-20-17(22)5-3-11-2-4-14-15(7-11)28-10-27-14/h2-9,23H,10H2,1H3,(H,20,22)/b5-3+,19-9+
InChIKeyRMHICHDMNOFLSA-WSJMPXRGSA-N
XLogP2.20
TPSA132.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[(E)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 6906569
N'-(4-hydroxy-3-methoxy-2-nitrobenzylidene)-1,3-benzodioxole-5-carbohydrazide
CID 135426215
3-(3,4-dihydroxyphenyl)-N-[(6-nitro-1,3-benzodioxol-5-yl)methyleneamino]propionamide
CID 56642883
methyl N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]carbamate
CID 135401288
[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]urea
CID 135460439
N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-phenylacetohydrazide
CID 135466626
(E)-N-[(E)-benzylideneamino]-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-enamide
CID 66572446
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-phenylprop-2-enamide
CID 135617979
N'-[(1E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylene]-3-phenylpropanohydrazide
CID 135706720
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide
CID 136116847
(E)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 136242672
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]prop-2-enamide
CID 136242673

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide (CID 135949811) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide is COc1cc(/C=N/NC(=O)/C=C/c2ccc3c(c2)OCO3)cc([N+](=O)[O-])c1O.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide?
The InChIKey is RMHICHDMNOFLSA-WSJMPXRGSA-N. The full InChI is InChI=1S/C18H15N3O7/c1-26-16-8-12(6-13(18(16)23)21(24)25)9-19-20-17(22)5-3-11-2-4-14-15(7-11)28-10-27-14/h2-9,23H,10H2,1H3,(H,20,22)/b5-3+,19-9+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide has a molecular weight of 385.33 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]prop-2-enamide is sourced from PubChem (CID 135949811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).