methyl 5-bromo-2-(ethylcarbamoylamino)benzoate

C11H13BrN2O3 — CID 799287

IUPACmethyl 5-bromo-2-(ethylcarbamoylamino)benzoate
SMILESCCNC(=O)Nc1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C11H13BrN2O3/c1-3-13-11(16)14-9-5-4-7(12)6-8(9)10(15)17-2/h4-6H,3H2,1-2H3,(H2,13,14,16)
InChIKeyOBVDAIILFSGSKF-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.38
Rot. Bonds3

About methyl 5-bromo-2-(ethylcarbamoylamino)benzoate

methyl 5-bromo-2-(ethylcarbamoylamino)benzoate (PubChem CID 799287) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is methyl 5-bromo-2-(ethylcarbamoylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(ethylcarbamoylamino)benzoate
PubChem CID799287
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Namemethyl 5-bromo-2-(ethylcarbamoylamino)benzoate
SMILESCCNC(=O)Nc1ccc(Br)cc1C(=O)OC
InChIInChI=1S/C11H13BrN2O3/c1-3-13-11(16)14-9-5-4-7(12)6-8(9)10(15)17-2/h4-6H,3H2,1-2H3,(H2,13,14,16)
InChIKeyOBVDAIILFSGSKF-UHFFFAOYSA-N
XLogP2.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,4-dibromophenyl)-3-ethylurea
CID 102364568
1-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethylurea
CID 82703646
methyl 5-bromo-2-(phenylcarbamoylamino)benzoate
CID 939786
methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
CID 1323538
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-ethylurea
CID 113225657
1-(5-bromo-2-chlorophenyl)-3-ethylurea
CID 60981700
methyl 5-bromo-2-[(2-bromobenzoyl)amino]benzoate
CID 19168688
methyl 5-bromo-2-[[2-(4-methoxyphenyl)acetyl]amino]benzoate
CID 8867169
methyl 5-bromo-2-(trideuteriomethylamino)benzoate
CID 155292068
methyl 5-bromo-2-[(2-thiophen-2-ylacetyl)amino]benzoate
CID 17415993
methyl 4-bromo-2-(ethylcarbamoylamino)-3-fluorobenzoate
CID 170981067
methyl 5-bromo-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]benzoate
CID 19168722

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(ethylcarbamoylamino)benzoate?
The IUPAC name of methyl 5-bromo-2-(ethylcarbamoylamino)benzoate (CID 799287) is methyl 5-bromo-2-(ethylcarbamoylamino)benzoate.
What is the SMILES notation for methyl 5-bromo-2-(ethylcarbamoylamino)benzoate?
The canonical SMILES for methyl 5-bromo-2-(ethylcarbamoylamino)benzoate is CCNC(=O)Nc1ccc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 5-bromo-2-(ethylcarbamoylamino)benzoate?
The InChIKey is OBVDAIILFSGSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-3-13-11(16)14-9-5-4-7(12)6-8(9)10(15)17-2/h4-6H,3H2,1-2H3,(H2,13,14,16).
What are the key properties of methyl 5-bromo-2-(ethylcarbamoylamino)benzoate?
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate has a molecular weight of 301.14 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(ethylcarbamoylamino)benzoate is sourced from PubChem (CID 799287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).