N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C18H15N3O5 — CID 129438467

IUPACN-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NN=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O5/c22-18(14-6-7-16-17(12-14)26-10-9-25-16)20-19-8-2-4-13-3-1-5-15(11-13)21(23)24/h1-8,11-12H,9-10H2,(H,20,22)/b4-2+,19-8?
InChIKeyGOQSLHKSTNXCFX-SYPVVDJISA-N
MW353.33 g/mol
LogP2.80
Rot. Bonds5

About N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 129438467) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID129438467
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(NN=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H15N3O5/c22-18(14-6-7-16-17(12-14)26-10-9-25-16)20-19-8-2-4-13-3-1-5-15(11-13)21(23)24/h1-8,11-12H,9-10H2,(H,20,22)/b4-2+,19-8?
InChIKeyGOQSLHKSTNXCFX-SYPVVDJISA-N
XLogP2.80
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-[3-(3-nitrophenyl)prop-2-enylideneamino]pyridine-3-carboxamide
CID 4616774
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 24792357
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2-phenylacetamide
CID 6885582
(E)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 26712426
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
CID 1351487
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(E)-(3-nitrophenyl)methylideneamino]-4-phenylbenzamide
CID 6897881
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 129438467) is N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(NN=C/C=C/c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is GOQSLHKSTNXCFX-SYPVVDJISA-N. The full InChI is InChI=1S/C18H15N3O5/c22-18(14-6-7-16-17(12-14)26-10-9-25-16)20-19-8-2-4-13-3-1-5-15(11-13)21(23)24/h1-8,11-12H,9-10H2,(H,20,22)/b4-2+,19-8?.
What are the key properties of N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 353.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 129438467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).