methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate

C14H16BrNO3 — CID 174527643

IUPACmethyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate
SMILESCOC(=O)c1c(CCBr)cccc1NC(=O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-19-14(18)12-9(7-8-15)3-2-4-11(12)16-13(17)10-5-6-10/h2-4,10H,5-8H2,1H3,(H,16,17)
InChIKeyAQSHMENPTVGMSX-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.76
Rot. Bonds5

About methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate

methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate (PubChem CID 174527643) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate
PubChem CID174527643
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Namemethyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate
SMILESCOC(=O)c1c(CCBr)cccc1NC(=O)C1CC1
InChIInChI=1S/C14H16BrNO3/c1-19-14(18)12-9(7-8-15)3-2-4-11(12)16-13(17)10-5-6-10/h2-4,10H,5-8H2,1H3,(H,16,17)
InChIKeyAQSHMENPTVGMSX-UHFFFAOYSA-N
XLogP2.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-6-(cyclopropanecarbonylamino)benzoate
CID 141100148
1-N,4-N-bis(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 40704434
1-N-cyclopropyl-4-N-(2-ethylphenyl)cyclohexane-1,4-dicarboxamide
CID 109144748
2-[2-[3-(2,2-dimethylpropanoylamino)-2-methoxycarbonylphenyl]ethyl]pyrrolidine-1-carboxylic acid
CID 90000489
N-(2,6-diethylphenyl)cyclopropanecarboxamide
CID 5238371
N-(2-ethylphenyl)cyclopentanecarboxamide
CID 897142
N-(3-acetamido-2-methylphenyl)cyclopropanecarboxamide
CID 46761229
methyl 2-[[4-(diethylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109149471
methyl 2-ethyl-6-(propan-2-ylcarbamoylamino)benzoate
CID 131843776
N-[2-(diethylaminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 67513883
methyl 2-[[1-[(2-methylphenyl)methyl]piperidine-4-carbonyl]amino]benzoate
CID 45007794
methyl 2-[[4-(prop-2-enylcarbamoyl)cyclohexanecarbonyl]amino]benzoate
CID 109144986

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate?
The IUPAC name of methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate (CID 174527643) is methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate.
What is the SMILES notation for methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate?
The canonical SMILES for methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate is COC(=O)c1c(CCBr)cccc1NC(=O)C1CC1.
What is the InChIKey of methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate?
The InChIKey is AQSHMENPTVGMSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-19-14(18)12-9(7-8-15)3-2-4-11(12)16-13(17)10-5-6-10/h2-4,10H,5-8H2,1H3,(H,16,17).
What are the key properties of methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate?
methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate has a molecular weight of 326.19 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoethyl)-6-(cyclopropanecarbonylamino)benzoate is sourced from PubChem (CID 174527643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).