(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid

C10H7BrN2O2 — CID 103261886

IUPAC(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid
SMILESN#Cc1cc(Br)ccc1N/C=C/C(=O)O
InChIInChI=1S/C10H7BrN2O2/c11-8-1-2-9(7(5-8)6-12)13-4-3-10(14)15/h1-5,13H,(H,14,15)/b4-3+
InChIKeyBHKWLCMLTKDZAQ-ONEGZZNKSA-N
MW267.08 g/mol
LogP2.33
Rot. Bonds3

About (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid

(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid (PubChem CID 103261886) has the molecular formula C10H7BrN2O2 and a molecular weight of 267.08 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid
PubChem CID103261886
Molecular FormulaC10H7BrN2O2
Molecular Weight267.08 g/mol
Exact Mass265.97
IUPAC Name(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid
SMILESN#Cc1cc(Br)ccc1N/C=C/C(=O)O
InChIInChI=1S/C10H7BrN2O2/c11-8-1-2-9(7(5-8)6-12)13-4-3-10(14)15/h1-5,13H,(H,14,15)/b4-3+
InChIKeyBHKWLCMLTKDZAQ-ONEGZZNKSA-N
XLogP2.33
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.08
LogP ≤ 52.33
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)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
CID 82702737
1-(4-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114890162
(E)-N-(4-bromo-2-cyanophenyl)but-2-enamide
CID 82708502
(4-bromo-2-cyanophenyl)urea
CID 82708837
2-(4-bromo-2-cyanoanilino)propanoic acid
CID 82708154
N-(4-bromo-2-cyanophenyl)-2-cyanopropanamide
CID 82708389
2-(4-bromo-2-cyanoanilino)oxyacetic acid
CID 114890291
3-(4-bromo-2-cyanophenyl)-1,1-dimethylurea
CID 82708797
2-(4-bromo-2-cyanoanilino)acetamide
CID 58118512
2-[(4-bromo-2-cyanophenyl)carbamoylamino]acetic acid
CID 82704504
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
N-(4-bromo-2-cyanophenyl)-4-cyanobenzamide
CID 81498291

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid (CID 103261886) is (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid is N#Cc1cc(Br)ccc1N/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid?
The InChIKey is BHKWLCMLTKDZAQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H7BrN2O2/c11-8-1-2-9(7(5-8)6-12)13-4-3-10(14)15/h1-5,13H,(H,14,15)/b4-3+.
What are the key properties of (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid?
(E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid has a molecular weight of 267.08 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-cyanoanilino)prop-2-enoic acid is sourced from PubChem (CID 103261886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).