ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate

C12H14BrNO2 — CID 103234400

IUPACethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C12H14BrNO2/c1-3-16-12(15)9(2)8-14-11-7-5-4-6-10(11)13/h4-7,14H,2-3,8H2,1H3
InChIKeyJCFJBRWIQODZRI-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.98
Rot. Bonds5

About ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate

ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate (PubChem CID 103234400) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
PubChem CID103234400
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Nameethyl 2-[(2-bromoanilino)methyl]prop-2-enoate
SMILESC=C(CNc1ccccc1Br)C(=O)OCC
InChIInChI=1S/C12H14BrNO2/c1-3-16-12(15)9(2)8-14-11-7-5-4-6-10(11)13/h4-7,14H,2-3,8H2,1H3
InChIKeyJCFJBRWIQODZRI-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(2,6-dibromoanilino)methyl]prop-2-enoate
CID 107601034
ethyl 2-[(4-bromo-2,3-dichloroanilino)methyl]prop-2-enoate
CID 107791312
ethyl 2-[(2-bromo-4-cyanoanilino)methyl]prop-2-enoate
CID 107791389
ethyl 2-[(4-bromo-2,5-difluoroanilino)methyl]prop-2-enoate
CID 107613453
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
ethyl 2-[(5-chloro-2-methylanilino)methyl]prop-2-enoate
CID 103230537
ethyl (E)-4-(2-bromoanilino)but-2-enoate
CID 80546197
ethyl 2-[(2-chloro-4-fluoroanilino)methyl]prop-2-enoate
CID 103236693
ethyl 2-[(5-cyano-2-methylanilino)methyl]prop-2-enoate
CID 103248505
ethyl 4-[3-(2-bromoanilino)propanoyl]piperazine-1-carboxylate
CID 109029092
ethyl 2-[(2-phenylethylamino)methyl]prop-2-enoate
CID 103234136
2-(2-bromoanilino)-N-tert-butylacetamide
CID 28581046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate (CID 103234400) is ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate is C=C(CNc1ccccc1Br)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate?
The InChIKey is JCFJBRWIQODZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-3-16-12(15)9(2)8-14-11-7-5-4-6-10(11)13/h4-7,14H,2-3,8H2,1H3.
What are the key properties of ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate?
ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate has a molecular weight of 284.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-bromoanilino)methyl]prop-2-enoate is sourced from PubChem (CID 103234400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).