(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid

C14H14BrNO3 — CID 70491213

IUPAC(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid
SMILESCC=C(C)c1ccc(NC(=O)/C=C\C(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrNO3/c1-3-9(2)10-4-5-12(11(15)8-10)16-13(17)6-7-14(18)19/h3-8H,1-2H3,(H,16,17)(H,18,19)/b7-6-,9-3?
InChIKeyCKIBRJUWRAFTRI-UOXWGAKYSA-N
MW324.17 g/mol
LogP3.45
Rot. Bonds4

About (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid

(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid (PubChem CID 70491213) has the molecular formula C14H14BrNO3 and a molecular weight of 324.17 g/mol. Its IUPAC name is (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid
PubChem CID70491213
Molecular FormulaC14H14BrNO3
Molecular Weight324.17 g/mol
Exact Mass323.02
IUPAC Name(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid
SMILESCC=C(C)c1ccc(NC(=O)/C=C\C(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrNO3/c1-3-9(2)10-4-5-12(11(15)8-10)16-13(17)6-7-14(18)19/h3-8H,1-2H3,(H,16,17)(H,18,19)/b7-6-,9-3?
InChIKeyCKIBRJUWRAFTRI-UOXWGAKYSA-N
XLogP3.45
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.17
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(hexa-2,4-dienoylamino)benzoic acid
CID 77034280
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 109374331
(E)-4-(2-bromo-5-chloro-4-methylanilino)-4-oxobut-2-enoic acid
CID 104722413
(E)-N-(2-bromo-4-chlorophenyl)but-2-enamide
CID 81027410
(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
CID 82702737
(2E,4E)-N-(2-bromo-4-fluorophenyl)hexa-2,4-dienamide
CID 43134311
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
4-[[(Z)-3-carboxyprop-2-enoyl]amino]-3-methylphenolate
CID 54731669
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
N-(2-bromo-4-fluorophenyl)-3-methylbut-2-enamide
CID 43134331
(E)-4-(3-bromo-4-fluoroanilino)-4-oxobut-2-enoic acid
CID 104775663

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid (CID 70491213) is (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid is CC=C(C)c1ccc(NC(=O)/C=C\C(=O)O)c(Br)c1.
What is the InChIKey of (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid?
The InChIKey is CKIBRJUWRAFTRI-UOXWGAKYSA-N. The full InChI is InChI=1S/C14H14BrNO3/c1-3-9(2)10-4-5-12(11(15)8-10)16-13(17)6-7-14(18)19/h3-8H,1-2H3,(H,16,17)(H,18,19)/b7-6-,9-3?.
What are the key properties of (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid?
(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid has a molecular weight of 324.17 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 70491213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).