(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid

C11H7BrN2O3 — CID 82702737

IUPAC(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H7BrN2O3/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(16)17/h1-5H,(H,14,15)(H,16,17)/b4-3+
InChIKeyISMPIVYCLSNKDT-ONEGZZNKSA-N
MW295.09 g/mol
LogP1.90
Rot. Bonds3

About (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid

(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid (PubChem CID 82702737) has the molecular formula C11H7BrN2O3 and a molecular weight of 295.09 g/mol. Its IUPAC name is (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
PubChem CID82702737
Molecular FormulaC11H7BrN2O3
Molecular Weight295.09 g/mol
Exact Mass293.96
IUPAC Name(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
SMILESN#Cc1cc(Br)ccc1NC(=O)/C=C/C(=O)O
InChIInChI=1S/C11H7BrN2O3/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(16)17/h1-5H,(H,14,15)(H,16,17)/b4-3+
InChIKeyISMPIVYCLSNKDT-ONEGZZNKSA-N
XLogP1.90
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.09
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-bromo-2-cyanophenyl)but-2-enamide
CID 82708502
(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid
CID 103261886
(4-bromo-2-cyanophenyl)urea
CID 82708837
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291
N-(4-bromo-2-cyanophenyl)-2-cyanopropanamide
CID 82708389
2-amino-N-(4-bromo-2-cyanophenyl)-2-methylpropanamide
CID 82707939
4-bromo-N-(4-bromo-2-cyanophenyl)-2-sulfanylbenzamide
CID 107033617
N-(4-bromo-2-cyanophenyl)-2-methoxy-2-methylpropanamide
CID 103020238
ethyl N-(4-bromo-2-cyanophenyl)carbamate
CID 18367857
N-(4-bromo-2-cyanophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602644

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid (CID 82702737) is (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid is N#Cc1cc(Br)ccc1NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid?
The InChIKey is ISMPIVYCLSNKDT-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7BrN2O3/c12-8-1-2-9(7(5-8)6-13)14-10(15)3-4-11(16)17/h1-5H,(H,14,15)(H,16,17)/b4-3+.
What are the key properties of (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid?
(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid has a molecular weight of 295.09 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 82702737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).