N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide

C17H13BrN2O3 — CID 24792357

IUPACN-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=C/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13BrN2O3/c18-14-6-3-12(4-7-14)2-1-9-19-20-17(21)13-5-8-15-16(10-13)23-11-22-15/h1-10H,11H2,(H,20,21)/b2-1+,19-9?
InChIKeyHLAUOCIWPZYJNQ-IEUXWHQSSA-N
MW373.21 g/mol
LogP3.61
Rot. Bonds4

About N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide

N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide (PubChem CID 24792357) has the molecular formula C17H13BrN2O3 and a molecular weight of 373.21 g/mol. Its IUPAC name is N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
PubChem CID24792357
Molecular FormulaC17H13BrN2O3
Molecular Weight373.21 g/mol
Exact Mass372.01
IUPAC NameN-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NN=C/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H13BrN2O3/c18-14-6-3-12(4-7-14)2-1-9-19-20-17(21)13-5-8-15-16(10-13)23-11-22-15/h1-10H,11H2,(H,20,21)/b2-1+,19-9?
InChIKeyHLAUOCIWPZYJNQ-IEUXWHQSSA-N
XLogP3.61
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(2E)-2-(1,3-benzodioxole-5-carbonylhydrazinylidene)ethylidene]amino]-1,3-benzodioxole-5-carboxamide
CID 7303308
N-[3-(1,3-benzodioxol-5-yl)prop-2-enylideneamino]-4-nitrobenzamide
CID 3117392
N-[(3-bromo-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 3943959
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-1,3-benzodioxole-5-carboxamide
CID 2592818
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
N-[(E)-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enylidene]amino]-5-chloro-2-hydroxybenzamide
CID 126456997
N-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 129438467
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(4-anilinophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9044893
N-[(Z)-(4,5-dibromofuran-2-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5497765

Frequently Asked Questions

What is the IUPAC name of N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide (CID 24792357) is N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide is O=C(NN=C/C=C/c1ccc(Br)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HLAUOCIWPZYJNQ-IEUXWHQSSA-N. The full InChI is InChI=1S/C17H13BrN2O3/c18-14-6-3-12(4-7-14)2-1-9-19-20-17(21)13-5-8-15-16(10-13)23-11-22-15/h1-10H,11H2,(H,20,21)/b2-1+,19-9?.
What are the key properties of N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide?
N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 373.21 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(E)-3-(4-bromophenyl)prop-2-enylidene]amino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 24792357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).