butyl 3-(4-bromoanilino)prop-2-enoate

C13H16BrNO2 — CID 68880644

IUPACbutyl 3-(4-bromoanilino)prop-2-enoate
SMILESCCCCOC(=O)C=CNc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-2-3-10-17-13(16)8-9-15-12-6-4-11(14)5-7-12/h4-9,15H,2-3,10H2,1H3
InChIKeyUMEFAGVCBROZGG-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.72
Rot. Bonds6

About butyl 3-(4-bromoanilino)prop-2-enoate

butyl 3-(4-bromoanilino)prop-2-enoate (PubChem CID 68880644) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is butyl 3-(4-bromoanilino)prop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(4-bromoanilino)prop-2-enoate
PubChem CID68880644
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Namebutyl 3-(4-bromoanilino)prop-2-enoate
SMILESCCCCOC(=O)C=CNc1ccc(Br)cc1
InChIInChI=1S/C13H16BrNO2/c1-2-3-10-17-13(16)8-9-15-12-6-4-11(14)5-7-12/h4-9,15H,2-3,10H2,1H3
InChIKeyUMEFAGVCBROZGG-UHFFFAOYSA-N
XLogP3.72
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl (Z)-3-(2,3,4,5,6-pentadeuterioanilino)prop-2-enoate
CID 71733901
methyl (Z)-3-(4-bromoanilino)prop-2-enoate
CID 72735694
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
CID 57489595
CID 57489595
butyl (2E,6E)-7-(4-bromophenyl)-4-(1,3-dithiol-2-ylidene)-5-oxohepta-2,6-dienoate
CID 102440420
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
ethyl 3-(4-nitroanilino)prop-2-enoate
CID 4083946
4-O-[4-(4-bromophenoxy)-4-oxobutyl] 1-O-methyl (Z)-but-2-enedioate
CID 69127376
butane;dibutyl (Z)-but-2-enedioate;λ2-stannane
CID 173106858
butyl (E)-3-[(4-methylphenyl)sulfonylamino]prop-2-enoate
CID 132507052
butyl (E)-4-[(E)-4-butoxy-4-oxobut-2-enoyl]peroxy-4-oxobut-2-enoate
CID 139958378
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393

Frequently Asked Questions

What is the IUPAC name of butyl 3-(4-bromoanilino)prop-2-enoate?
The IUPAC name of butyl 3-(4-bromoanilino)prop-2-enoate (CID 68880644) is butyl 3-(4-bromoanilino)prop-2-enoate.
What is the SMILES notation for butyl 3-(4-bromoanilino)prop-2-enoate?
The canonical SMILES for butyl 3-(4-bromoanilino)prop-2-enoate is CCCCOC(=O)C=CNc1ccc(Br)cc1.
What is the InChIKey of butyl 3-(4-bromoanilino)prop-2-enoate?
The InChIKey is UMEFAGVCBROZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-2-3-10-17-13(16)8-9-15-12-6-4-11(14)5-7-12/h4-9,15H,2-3,10H2,1H3.
What are the key properties of butyl 3-(4-bromoanilino)prop-2-enoate?
butyl 3-(4-bromoanilino)prop-2-enoate has a molecular weight of 298.18 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(4-bromoanilino)prop-2-enoate is sourced from PubChem (CID 68880644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).