methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate

C13H15BrClNO3 — CID 107907432

IUPACmethyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CCCCBr
InChIInChI=1S/C13H15BrClNO3/c1-19-13(18)10-6-5-9(15)8-11(10)16-12(17)4-2-3-7-14/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyQBLIRSGLEQRTRU-UHFFFAOYSA-N
MW348.62 g/mol
LogP3.63
Rot. Bonds6

About methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate

methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate (PubChem CID 107907432) has the molecular formula C13H15BrClNO3 and a molecular weight of 348.62 g/mol. Its IUPAC name is methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
PubChem CID107907432
Molecular FormulaC13H15BrClNO3
Molecular Weight348.62 g/mol
Exact Mass346.99
IUPAC Namemethyl 2-(5-bromopentanoylamino)-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)CCCCBr
InChIInChI=1S/C13H15BrClNO3/c1-19-13(18)10-6-5-9(15)8-11(10)16-12(17)4-2-3-7-14/h5-6,8H,2-4,7H2,1H3,(H,16,17)
InChIKeyQBLIRSGLEQRTRU-UHFFFAOYSA-N
XLogP3.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 4-chloro-2-(4-hydroxybutanoylamino)benzoate
CID 79203242
5-bromo-N-(5-chloro-2-methoxyphenyl)pentanamide
CID 103601683
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
methyl 4-chloro-2-[[2-(2-fluorophenyl)acetyl]amino]benzoate
CID 2090617
methyl 4-(6-bromohexanoylamino)-3-methylbenzoate
CID 69206251
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
3-[(5-chloro-2-methoxycarbonylphenyl)carbamoylamino]propanoic acid
CID 122087667
methyl 4-chloro-2-(2-chloropropanoylamino)benzoate
CID 43346414
methyl 2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-chlorobenzoate
CID 65264248
methyl 4-chloro-2-[(2-piperidin-4-ylacetyl)amino]benzoate
CID 61028552

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate?
The IUPAC name of methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate (CID 107907432) is methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate.
What is the SMILES notation for methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate?
The canonical SMILES for methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate is COC(=O)c1ccc(Cl)cc1NC(=O)CCCCBr.
What is the InChIKey of methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate?
The InChIKey is QBLIRSGLEQRTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClNO3/c1-19-13(18)10-6-5-9(15)8-11(10)16-12(17)4-2-3-7-14/h5-6,8H,2-4,7H2,1H3,(H,16,17).
What are the key properties of methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate?
methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate has a molecular weight of 348.62 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromopentanoylamino)-4-chlorobenzoate is sourced from PubChem (CID 107907432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).