3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

C18H11BrN2O5 — CID 6166417

IUPAC3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1cc2c(cc1Br)OCO2)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H11BrN2O5/c19-14-7-16-15(25-9-26-16)6-11(14)4-12(8-20)17(22)21-13-3-1-2-10(5-13)18(23)24/h1-7H,9H2,(H,21,22)(H,23,24)/b12-4+
InChIKeyUVBAHWDKZZJSKP-UUILKARUSA-N
MW415.20 g/mol
LogP3.42
Rot. Bonds4

About 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid

3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (PubChem CID 6166417) has the molecular formula C18H11BrN2O5 and a molecular weight of 415.20 g/mol. Its IUPAC name is 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
PubChem CID6166417
Molecular FormulaC18H11BrN2O5
Molecular Weight415.20 g/mol
Exact Mass413.99
IUPAC Name3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
SMILESN#C/C(=C\c1cc2c(cc1Br)OCO2)C(=O)Nc1cccc(C(=O)O)c1
InChIInChI=1S/C18H11BrN2O5/c19-14-7-16-15(25-9-26-16)6-11(14)4-12(8-20)17(22)21-13-3-1-2-10(5-13)18(23)24/h1-7H,9H2,(H,21,22)(H,23,24)/b12-4+
InChIKeyUVBAHWDKZZJSKP-UUILKARUSA-N
XLogP3.42
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 6164143
3-[[(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550728
3-[[2-cyano-3-(2-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 4304323
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
3-[[2-cyano-3-(4-methylphenyl)prop-2-enoyl]amino]benzoic acid
CID 3488338
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
3-[[(E)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 2372207
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
3-[[(Z)-3-(azepan-1-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 108816202
3-[3-[3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 73264398
3-[3-[(Z)-3-(3-bromoanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 21234594

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The IUPAC name of 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid (CID 6166417) is 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The canonical SMILES for 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is N#C/C(=C\c1cc2c(cc1Br)OCO2)C(=O)Nc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
The InChIKey is UVBAHWDKZZJSKP-UUILKARUSA-N. The full InChI is InChI=1S/C18H11BrN2O5/c19-14-7-16-15(25-9-26-16)6-11(14)4-12(8-20)17(22)21-13-3-1-2-10(5-13)18(23)24/h1-7H,9H2,(H,21,22)(H,23,24)/b12-4+.
What are the key properties of 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid?
3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid has a molecular weight of 415.20 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 6166417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).