ethyl 3-bromo-4-(prop-2-enoylamino)benzoate

C12H12BrNO3 — CID 43623883

IUPACethyl 3-bromo-4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)OCC)cc1Br
InChIInChI=1S/C12H12BrNO3/c1-3-11(15)14-10-6-5-8(7-9(10)13)12(16)17-4-2/h3,5-7H,1,4H2,2H3,(H,14,15)
InChIKeyDNOWFCWTSRDSOP-UHFFFAOYSA-N
MW298.14 g/mol
LogP2.75
Rot. Bonds4

About ethyl 3-bromo-4-(prop-2-enoylamino)benzoate

ethyl 3-bromo-4-(prop-2-enoylamino)benzoate (PubChem CID 43623883) has the molecular formula C12H12BrNO3 and a molecular weight of 298.14 g/mol. Its IUPAC name is ethyl 3-bromo-4-(prop-2-enoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(prop-2-enoylamino)benzoate
PubChem CID43623883
Molecular FormulaC12H12BrNO3
Molecular Weight298.14 g/mol
Exact Mass297.00
IUPAC Nameethyl 3-bromo-4-(prop-2-enoylamino)benzoate
SMILESC=CC(=O)Nc1ccc(C(=O)OCC)cc1Br
InChIInChI=1S/C12H12BrNO3/c1-3-11(15)14-10-6-5-8(7-9(10)13)12(16)17-4-2/h3,5-7H,1,4H2,2H3,(H,14,15)
InChIKeyDNOWFCWTSRDSOP-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 52.75
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 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-[(3,5-dibromo-4-hydroxybenzoyl)amino]benzoate
CID 175065504
ethyl 3-bromo-4-(4-chlorobutanoylamino)benzoate
CID 55204822
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-(3,3-dimethylbutanoylamino)benzoate
CID 43623852
ethyl 3-bromo-4-[(2-bromofuran-3-carbonyl)amino]benzoate
CID 106853094
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
CID 62700620
ethyl 3-bromo-4-(pyridine-3-carbonylamino)benzoate
CID 43623837
ethyl 3-bromo-4-(ethylsulfonylamino)benzoate
CID 43624445
ethyl 4-[(2-amino-3-methoxypropanoyl)amino]-3-bromobenzoate
CID 81082689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(prop-2-enoylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(prop-2-enoylamino)benzoate (CID 43623883) is ethyl 3-bromo-4-(prop-2-enoylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(prop-2-enoylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(prop-2-enoylamino)benzoate is C=CC(=O)Nc1ccc(C(=O)OCC)cc1Br.
What is the InChIKey of ethyl 3-bromo-4-(prop-2-enoylamino)benzoate?
The InChIKey is DNOWFCWTSRDSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO3/c1-3-11(15)14-10-6-5-8(7-9(10)13)12(16)17-4-2/h3,5-7H,1,4H2,2H3,(H,14,15).
What are the key properties of ethyl 3-bromo-4-(prop-2-enoylamino)benzoate?
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate has a molecular weight of 298.14 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(prop-2-enoylamino)benzoate is sourced from PubChem (CID 43623883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).