(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid

C12H14BrNO3 — CID 103252313

IUPAC(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
SMILESCOc1ccc(NC/C(C)=C/C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(5-12(15)16)7-14-9-3-4-11(17-2)10(13)6-9/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5+
InChIKeyOMPRBSATTCQCGJ-VMPITWQZSA-N
MW300.15 g/mol
LogP2.90
Rot. Bonds5

About (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid

(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid (PubChem CID 103252313) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
PubChem CID103252313
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
SMILESCOc1ccc(NC/C(C)=C/C(=O)O)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-8(5-12(15)16)7-14-9-3-4-11(17-2)10(13)6-9/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5+
InChIKeyOMPRBSATTCQCGJ-VMPITWQZSA-N
XLogP2.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-fluoro-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103237877
(Z)-4-(3-bromo-4-fluoroanilino)-3-methylbut-2-enoic acid
CID 103266451
(Z)-4-(3,4-dichloroanilino)-3-methylbut-2-enoic acid
CID 103233560
2-(4-bromo-3-methoxyanilino)acetic acid
CID 82868181
1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242707
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
(E)-4-(3-acetamidoanilino)-3-methylbut-2-enoic acid
CID 103233899
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
N-[(E)-3-chloro-2-methylprop-2-enyl]-3,4-dimethoxyaniline
CID 106437326
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147

Frequently Asked Questions

What is the IUPAC name of (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid (CID 103252313) is (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid is COc1ccc(NC/C(C)=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid?
The InChIKey is OMPRBSATTCQCGJ-VMPITWQZSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-8(5-12(15)16)7-14-9-3-4-11(17-2)10(13)6-9/h3-6,14H,7H2,1-2H3,(H,15,16)/b8-5+.
What are the key properties of (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid?
(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid is sourced from PubChem (CID 103252313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).