N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide

C18H15N3O5 — CID 1351487

IUPACN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5/c1-12(5-6-13-7-8-16-17(9-13)26-11-25-16)19-20-18(22)14-3-2-4-15(10-14)21(23)24/h2-10H,11H2,1H3,(H,20,22)/b6-5+,19-12?
InChIKeyJJETYWYLPDDYKQ-JHTKHEBSSA-N
MW353.33 g/mol
LogP3.14
Rot. Bonds5

About N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide

N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide (PubChem CID 1351487) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
PubChem CID1351487
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC NameN-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide
SMILESCC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O5/c1-12(5-6-13-7-8-16-17(9-13)26-11-25-16)19-20-18(22)14-3-2-4-15(10-14)21(23)24/h2-10H,11H2,1H3,(H,20,22)/b6-5+,19-12?
InChIKeyJJETYWYLPDDYKQ-JHTKHEBSSA-N
XLogP3.14
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 ≤ 53.14
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-(1,3-benzodioxol-5-ylmethylideneamino)-3-nitrobenzamide
CID 590072
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]pyridine-3-carboxamide
CID 726780
methyl (Z)-3-(1,3-benzodioxol-5-yl)-2-[(3-nitrobenzoyl)amino]prop-2-enoate
CID 40612940
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-2-fluorobenzamide
CID 726709
N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]-6-methylpyridine-3-carboxamide
CID 949999
N-[(Z)-1-(4-nitrophenyl)ethylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6265523
N-[4-(furan-2-yl)but-3-en-2-ylideneamino]-1,3-benzodioxole-5-carboxamide
CID 825541
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-2-pyrrol-1-ylbenzamide
CID 129441391
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
ethyl N-[4-(1,3-benzodioxol-5-yl)but-3-en-2-ylideneamino]carbamate
CID 3600323
N-[1-(3-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 3472309

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide?
The IUPAC name of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide (CID 1351487) is N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide.
What is the SMILES notation for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide?
The canonical SMILES for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide is CC(/C=C/c1ccc2c(c1)OCO2)=NNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide?
The InChIKey is JJETYWYLPDDYKQ-JHTKHEBSSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-12(5-6-13-7-8-16-17(9-13)26-11-25-16)19-20-18(22)14-3-2-4-15(10-14)21(23)24/h2-10H,11H2,1H3,(H,20,22)/b6-5+,19-12?.
What are the key properties of N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide?
N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide has a molecular weight of 353.33 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-4-(1,3-benzodioxol-5-yl)but-3-en-2-ylidene]amino]-3-nitrobenzamide is sourced from PubChem (CID 1351487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).