N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide

C13H16BrNO2 — CID 114309567

IUPACN-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccccc1CBr
InChIInChI=1S/C13H16BrNO2/c1-9-11(6-7-17-9)13(16)15-12-5-3-2-4-10(12)8-14/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyHYZJFBKZSMJLDT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.94
Rot. Bonds3

About N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide

N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide (PubChem CID 114309567) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide
PubChem CID114309567
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide
SMILESCC1OCCC1C(=O)Nc1ccccc1CBr
InChIInChI=1S/C13H16BrNO2/c1-9-11(6-7-17-9)13(16)15-12-5-3-2-4-10(12)8-14/h2-5,9,11H,6-8H2,1H3,(H,15,16)
InChIKeyHYZJFBKZSMJLDT-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-[2-(bromomethyl)phenyl]-2-methylcyclopropane-1-carboxamide
CID 114309765
N-[2-(1-hydroxyethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79757811
2-methyl-N-phenyloxolane-3-carboxamide
CID 79758849
N-[2-(N'-hydroxycarbamimidoyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79763446
(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide
CID 97332645
(2S,3S)-N-(2-ethyl-1,3-dihydroisoindol-4-yl)-2-methyloxolane-3-carboxamide
CID 124739506
N-[2-(bromomethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 113274446
(2S,3S)-2-methyl-N-quinolin-4-yloxolane-3-carboxamide
CID 166298277
2-methyl-N-(2-methyl-1,2,3,4-tetrahydroquinolin-8-yl)oxolane-3-carboxamide
CID 79759818
N-(2-amino-4-methylphenyl)-2-methyloxolane-3-carboxamide
CID 79750828
2-[2-[(2-methyloxolane-3-carbonyl)amino]ethyl]benzoic acid
CID 79758021
N-[4-(1-hydroxyethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79759025

Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide?
The IUPAC name of N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide (CID 114309567) is N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide.
What is the SMILES notation for N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide?
The canonical SMILES for N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide is CC1OCCC1C(=O)Nc1ccccc1CBr.
What is the InChIKey of N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide?
The InChIKey is HYZJFBKZSMJLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-11(6-7-17-9)13(16)15-12-5-3-2-4-10(12)8-14/h2-5,9,11H,6-8H2,1H3,(H,15,16).
What are the key properties of N-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide?
N-[2-(bromomethyl)phenyl]-2-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-[2-(bromomethyl)phenyl]-2-methyloxolane-3-carboxamide is sourced from PubChem (CID 114309567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).