N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide

C17H13N3O5 — CID 3117392

IUPACN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
SMILESO=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c21-17(13-4-6-14(7-5-13)20(22)23)19-18-9-1-2-12-3-8-15-16(10-12)25-11-24-15/h1-10H,11H2,(H,19,21)
InChIKeyQDAVWXWMTBUHTM-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.75
Rot. Bonds5

About N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide

N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide (PubChem CID 3117392) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
PubChem CID3117392
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
SMILESO=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13N3O5/c21-17(13-4-6-14(7-5-13)20(22)23)19-18-9-1-2-12-3-8-15-16(10-12)25-11-24-15/h1-10H,11H2,(H,19,21)
InChIKeyQDAVWXWMTBUHTM-UHFFFAOYSA-N
XLogP2.75
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.75
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-[1-(1,3-benzodioxol-5-yl)-3-[2-[3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3988666
N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 129438467
4-nitro-N-[(E)-[(Z)-3-phenylprop-2-enylidene]amino]benzamide
CID 92529886
N-[3-[4-(dimethylamino)phenyl]prop-2-enylideneamino]-4-nitrobenzamide
CID 6798224
N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 24792357
N-[(Z)-(4-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 6278951
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[(Z)-[3-(1,3-benzodioxol-5-yl)-2-methylpropylidene]amino]-4-nitrobenzamide
CID 6058784
N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide
CID 126456997
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide (CID 3117392) is N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide is O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide?
The InChIKey is QDAVWXWMTBUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-17(13-4-6-14(7-5-13)20(22)23)19-18-9-1-2-12-3-8-15-16(10-12)25-11-24-15/h1-10H,11H2,(H,19,21).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide?
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide has a molecular weight of 339.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 3117392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).