methyl (Z)-3-(4-bromoanilino)prop-2-enoate

C10H10BrNO2 — CID 72735694

IUPACmethyl (Z)-3-(4-bromoanilino)prop-2-enoate
SMILESCOC(=O)/C=C\Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-7,12H,1H3/b7-6-
InChIKeyQRCBULQHKIBCTF-SREVYHEPSA-N
MW256.10 g/mol
LogP2.55
Rot. Bonds3

About methyl (Z)-3-(4-bromoanilino)prop-2-enoate

methyl (Z)-3-(4-bromoanilino)prop-2-enoate (PubChem CID 72735694) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is methyl (Z)-3-(4-bromoanilino)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-bromoanilino)prop-2-enoate
PubChem CID72735694
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Namemethyl (Z)-3-(4-bromoanilino)prop-2-enoate
SMILESCOC(=O)/C=C\Nc1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-7,12H,1H3/b7-6-
InChIKeyQRCBULQHKIBCTF-SREVYHEPSA-N
XLogP2.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 52.55
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

methyl (E)-3-(4-bromo-3-methylanilino)prop-2-enoate
CID 103232912
butyl 3-(4-bromoanilino)prop-2-enoate
CID 68880644
methyl (E)-3-(4-methylsulfonylanilino)prop-2-enoate
CID 103233941
methyl (E)-3-(3,4-dimethylanilino)prop-2-enoate
CID 103234163
methyl 3-(4-bromophenyl)prop-2-enoate
CID 816773
methyl (Z)-4-(4-bromophenyl)but-2-enoate
CID 118947159
(E)-3-(4-bromoanilino)-1-phenylprop-2-en-1-one
CID 2244710
ethyl 4-[[(E)-3-(4-bromophenyl)-3-oxoprop-1-enyl]amino]benzoate
CID 2189654
(E)-1-(4-bromophenyl)-3-(4-propan-2-ylanilino)prop-2-en-1-one
CID 51042955
methyl (2E,4Z)-5-(4-bromophenyl)penta-2,4-dienoate
CID 92525134
methyl (E)-3-[(2-methylbenzotriazol-5-yl)amino]prop-2-enoate
CID 10998868
methyl (E)-3-(2-bromo-4,6-dimethylanilino)prop-2-enoate
CID 103259274

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(4-bromoanilino)prop-2-enoate?
The IUPAC name of methyl (Z)-3-(4-bromoanilino)prop-2-enoate (CID 72735694) is methyl (Z)-3-(4-bromoanilino)prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-bromoanilino)prop-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-bromoanilino)prop-2-enoate is COC(=O)/C=C\Nc1ccc(Br)cc1.
What is the InChIKey of methyl (Z)-3-(4-bromoanilino)prop-2-enoate?
The InChIKey is QRCBULQHKIBCTF-SREVYHEPSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-14-10(13)6-7-12-9-4-2-8(11)3-5-9/h2-7,12H,1H3/b7-6-.
What are the key properties of methyl (Z)-3-(4-bromoanilino)prop-2-enoate?
methyl (Z)-3-(4-bromoanilino)prop-2-enoate has a molecular weight of 256.10 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-bromoanilino)prop-2-enoate is sourced from PubChem (CID 72735694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).