N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide

C13H16BrNO2 — CID 114823258

IUPACN-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cccc(CBr)c2)CO1
InChIInChI=1S/C13H16BrNO2/c1-9-5-11(8-17-9)13(16)15-12-4-2-3-10(6-12)7-14/h2-4,6,9,11H,5,7-8H2,1H3,(H,15,16)
InChIKeyDSZZRGQJEZFOOJ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.94
Rot. Bonds3

About N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide

N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide (PubChem CID 114823258) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide
PubChem CID114823258
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide
SMILESCC1CC(C(=O)Nc2cccc(CBr)c2)CO1
InChIInChI=1S/C13H16BrNO2/c1-9-5-11(8-17-9)13(16)15-12-4-2-3-10(6-12)7-14/h2-4,6,9,11H,5,7-8H2,1H3,(H,15,16)
InChIKeyDSZZRGQJEZFOOJ-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
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-[3-(bromomethyl)phenyl]oxolane-3-carboxamide
CID 114307353
2-hydroxy-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824292
N-[3-(chloromethyl)phenyl]cyclopropanecarboxamide
CID 114293194
N-(6-bromo-3-pyridinyl)-5-methyloxolane-3-carboxamide
CID 102676297
N-[3-(aminomethyl)phenyl]cyclopropanecarboxamide;hydrochloride
CID 155822223
3-bromo-5-[(5-methyloxolane-3-carbonyl)amino]benzoic acid
CID 114824546
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 114307272
N-[3-(chloromethyl)phenyl]cyclobutanecarboxamide
CID 114293317
N-[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-5-methyloxolane-3-carboxamide
CID 114826630
N-[3-(diethylaminomethyl)phenyl]piperidine-4-carboxamide
CID 43711978
(2R)-2-[(5-methyloxolane-3-carbonyl)amino]-3-phenylpropanoic acid
CID 104979108
N-[3-(ethylaminomethyl)phenyl]oxane-4-carboxamide
CID 43601115

Frequently Asked Questions

What is the IUPAC name of N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide?
The IUPAC name of N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide (CID 114823258) is N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide?
The canonical SMILES for N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide is CC1CC(C(=O)Nc2cccc(CBr)c2)CO1.
What is the InChIKey of N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide?
The InChIKey is DSZZRGQJEZFOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-5-11(8-17-9)13(16)15-12-4-2-3-10(6-12)7-14/h2-4,6,9,11H,5,7-8H2,1H3,(H,15,16).
What are the key properties of N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide?
N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide has a molecular weight of 298.18 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(bromomethyl)phenyl]-5-methyloxolane-3-carboxamide is sourced from PubChem (CID 114823258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).