N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide

C13H16BrNO2 — CID 114309752

IUPACN-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccccc2CBr)CCCO1
InChIInChI=1S/C13H16BrNO2/c1-13(7-4-8-17-13)12(16)15-11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-9H2,1H3,(H,15,16)
InChIKeyBREGMOZOYSMKSS-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.09
Rot. Bonds3

About N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide

N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide (PubChem CID 114309752) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide
PubChem CID114309752
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide
SMILESCC1(C(=O)Nc2ccccc2CBr)CCCO1
InChIInChI=1S/C13H16BrNO2/c1-13(7-4-8-17-13)12(16)15-11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-9H2,1H3,(H,15,16)
InChIKeyBREGMOZOYSMKSS-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-ethylphenyl)-2-methyloxolane-2-carboxamide
CID 81037060
2-hydroxy-3-[(2-methyloxolane-2-carbonyl)amino]benzoic acid
CID 113458391
2-[2-[[(2-methyloxolane-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81318107
1-(aminomethyl)-N-(2-ethylphenyl)cyclopropane-1-carboxamide
CID 80587108
N-(4-ethyl-1H-pyrazol-5-yl)-2-methyloxolane-2-carboxamide
CID 104620257
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methyloxolane-2-carboxamide
CID 81267896
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide
CID 82766741
N-(1-hydroxy-2-phenylpropan-2-yl)-2-methyloxolane-2-carboxamide
CID 105059163
N-(6-bromonaphthalen-2-yl)-2-methyloxolane-2-carboxamide
CID 81003405
N-(4-bromo-2-pyridinyl)-2-methyloxolane-2-carboxamide
CID 102820636
N-[2-[[(3-methyloxan-3-yl)amino]methyl]phenyl]acetamide
CID 103897392
2-[2-[(1-methylcyclohexyl)carbamoylamino]phenyl]acetic acid
CID 62536719

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide (CID 114309752) is N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide is CC1(C(=O)Nc2ccccc2CBr)CCCO1.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide?
The InChIKey is BREGMOZOYSMKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-13(7-4-8-17-13)12(16)15-11-6-3-2-5-10(11)9-14/h2-3,5-6H,4,7-9H2,1H3,(H,15,16).
What are the key properties of N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide?
N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)phenyl]-2-methyloxolane-2-carboxamide is sourced from PubChem (CID 114309752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).