[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate

C11H11BrN2O4 — CID 2625657

IUPAC[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O4/c1-13-11(17)14-9(15)6-18-10(16)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H2,13,14,15,17)
InChIKeyKBTCYTGGEXCVMA-UHFFFAOYSA-N
MW315.12 g/mol
LogP1.06
Rot. Bonds3

About [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate

[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate (PubChem CID 2625657) has the molecular formula C11H11BrN2O4 and a molecular weight of 315.12 g/mol. Its IUPAC name is [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate
PubChem CID2625657
Molecular FormulaC11H11BrN2O4
Molecular Weight315.12 g/mol
Exact Mass313.99
IUPAC Name[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate
SMILESCNC(=O)NC(=O)COC(=O)c1ccc(Br)cc1
InChIInChI=1S/C11H11BrN2O4/c1-13-11(17)14-9(15)6-18-10(16)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H2,13,14,15,17)
InChIKeyKBTCYTGGEXCVMA-UHFFFAOYSA-N
XLogP1.06
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.12
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(methylcarbamoylamino)-2-oxoethyl] 4-fluorobenzoate
CID 2627763
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691
[2-(methylcarbamoylamino)-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 30344335
[2-(methylcarbamoylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 2507436
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-bromobenzoate
CID 2625552
[2-(methylcarbamoylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2628770
[2-(methylcarbamoylamino)-2-oxoethyl] 3,4-diethoxybenzoate
CID 2561800
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 7734953
[2-(methylcarbamoylamino)-2-oxoethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952856
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(methylcarbamoylamino)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2635286

Frequently Asked Questions

What is the IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate?
The IUPAC name of [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate (CID 2625657) is [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate.
What is the SMILES notation for [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate?
The canonical SMILES for [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate is CNC(=O)NC(=O)COC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate?
The InChIKey is KBTCYTGGEXCVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4/c1-13-11(17)14-9(15)6-18-10(16)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3,(H2,13,14,15,17).
What are the key properties of [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate?
[2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate has a molecular weight of 315.12 g/mol, XLogP of 1.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylcarbamoylamino)-2-oxoethyl] 4-bromobenzoate is sourced from PubChem (CID 2625657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).