N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide

C13H16BrNO2 — CID 114310972

IUPACN-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(CBr)cc2)O1
InChIInChI=1S/C13H16BrNO2/c1-9-2-7-12(17-9)13(16)15-11-5-3-10(8-14)4-6-11/h3-6,9,12H,2,7-8H2,1H3,(H,15,16)
InChIKeyRHXJENNHYYXRRZ-UHFFFAOYSA-N
MW298.18 g/mol
LogP3.09
Rot. Bonds3

About N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide

N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide (PubChem CID 114310972) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide
PubChem CID114310972
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC NameN-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide
SMILESCC1CCC(C(=O)Nc2ccc(CBr)cc2)O1
InChIInChI=1S/C13H16BrNO2/c1-9-2-7-12(17-9)13(16)15-11-5-3-10(8-14)4-6-11/h3-6,9,12H,2,7-8H2,1H3,(H,15,16)
InChIKeyRHXJENNHYYXRRZ-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-bromophenyl)-5-methyloxolane-2-carboxamide
CID 80949197
5-methyl-N-[4-(propylaminomethyl)phenyl]oxolane-2-carboxamide
CID 106910354
N-[4-(bromomethyl)phenyl]oxolane-2-carboxamide
CID 114310850
(2R,5R)-N-[6-(hydroxymethyl)-3-pyridinyl]-5-methyloxolane-2-carboxamide
CID 166159129
N-(6-amino-3-pyridinyl)-5-methyloxolane-2-carboxamide
CID 81331226
N-[4-(bromomethyl)phenyl]cycloheptanecarboxamide
CID 113274667
N-(3-hydroxyphenyl)-5-methyloxolane-2-carboxamide
CID 81330062
(2R,5R)-N-[2-(hydroxymethyl)pyrimidin-5-yl]-5-methyloxolane-2-carboxamide
CID 166159062
N-[6-(1,2-dihydroxyethyl)-3-pyridinyl]-5-methyloxolane-2-carboxamide
CID 166158897
(5R)-N-[2-(hydroxymethyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 167211610
5-methyl-N-[2-(methylaminomethyl)-4-pyridinyl]oxolane-2-carboxamide
CID 166160576
N-[4-ethoxy-3-(hydroxymethyl)phenyl]-5-methyloxolane-2-carboxamide
CID 81329971

Frequently Asked Questions

What is the IUPAC name of N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide?
The IUPAC name of N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide (CID 114310972) is N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide?
The canonical SMILES for N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide is CC1CCC(C(=O)Nc2ccc(CBr)cc2)O1.
What is the InChIKey of N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide?
The InChIKey is RHXJENNHYYXRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c1-9-2-7-12(17-9)13(16)15-11-5-3-10(8-14)4-6-11/h3-6,9,12H,2,7-8H2,1H3,(H,15,16).
What are the key properties of N-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide?
N-[4-(bromomethyl)phenyl]-5-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-[4-(bromomethyl)phenyl]-5-methyloxolane-2-carboxamide is sourced from PubChem (CID 114310972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).