ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate

C13H15BrN2O3 — CID 62700620

IUPACethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC2)c(Br)c1
InChIInChI=1S/C13H15BrN2O3/c1-2-19-12(17)8-3-6-11(10(14)7-8)16-13(18)15-9-4-5-9/h3,6-7,9H,2,4-5H2,1H3,(H2,15,16,18)
InChIKeyMMZJSLWCEGZNPT-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.91
Rot. Bonds4

About ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate

ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate (PubChem CID 62700620) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
PubChem CID62700620
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Nameethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate
SMILESCCOC(=O)c1ccc(NC(=O)NC2CC2)c(Br)c1
InChIInChI=1S/C13H15BrN2O3/c1-2-19-12(17)8-3-6-11(10(14)7-8)16-13(18)15-9-4-5-9/h3,6-7,9H,2,4-5H2,1H3,(H2,15,16,18)
InChIKeyMMZJSLWCEGZNPT-UHFFFAOYSA-N
XLogP2.91
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-4-(cyclopentylamino)benzoate
CID 43684306
ethyl 3-(cyclohexylcarbamoylamino)-4-methylbenzoate
CID 100744542
ethyl 3-bromo-4-(cyclooctylamino)benzoate
CID 43684308
ethyl 3-bromo-4-(diethylcarbamoylamino)benzoate
CID 79162080
ethyl 4-(2-aminopropanoylamino)-3-bromobenzoate
CID 43703064
ethyl 3-bromo-4-(2-bromobutanoylamino)benzoate
CID 62855766
ethyl 3-bromo-4-(dicyclopropylmethylamino)benzoate
CID 43684353
ethyl 3-bromo-4-[2-(methylamino)propanoylamino]benzoate
CID 62639298
ethyl 4-(2-aminohexanoylamino)-3-bromobenzoate
CID 60852067
ethyl 4-[[(2S)-2-aminohexanoyl]amino]-3-bromobenzoate
CID 107143990
ethyl 4-[4-(cyclopropylcarbamoylamino)anilino]benzoate
CID 112989391
ethyl 3-bromo-4-(prop-2-enoylamino)benzoate
CID 43623883

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate?
The IUPAC name of ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate (CID 62700620) is ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate.
What is the SMILES notation for ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate?
The canonical SMILES for ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate is CCOC(=O)c1ccc(NC(=O)NC2CC2)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate?
The InChIKey is MMZJSLWCEGZNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-2-19-12(17)8-3-6-11(10(14)7-8)16-13(18)15-9-4-5-9/h3,6-7,9H,2,4-5H2,1H3,(H2,15,16,18).
What are the key properties of ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate?
ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate has a molecular weight of 327.18 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-4-(cyclopropylcarbamoylamino)benzoate is sourced from PubChem (CID 62700620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).