3-bromo-N-(oxiran-2-ylmethyl)benzamide

C10H10BrNO2 — CID 102548436

IUPAC3-bromo-N-(oxiran-2-ylmethyl)benzamide
SMILESO=C(NCC1CO1)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO2/c11-8-3-1-2-7(4-8)10(13)12-5-9-6-14-9/h1-4,9H,5-6H2,(H,12,13)
InChIKeyTZPSIROUIILJKR-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.58
Rot. Bonds3

About 3-bromo-N-(oxiran-2-ylmethyl)benzamide

3-bromo-N-(oxiran-2-ylmethyl)benzamide (PubChem CID 102548436) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 3-bromo-N-(oxiran-2-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(oxiran-2-ylmethyl)benzamide
PubChem CID102548436
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Name3-bromo-N-(oxiran-2-ylmethyl)benzamide
SMILESO=C(NCC1CO1)c1cccc(Br)c1
InChIInChI=1S/C10H10BrNO2/c11-8-3-1-2-7(4-8)10(13)12-5-9-6-14-9/h1-4,9H,5-6H2,(H,12,13)
InChIKeyTZPSIROUIILJKR-UHFFFAOYSA-N
XLogP1.58
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(1,4-dioxan-2-ylmethyl)benzamide
CID 54908965
3-bromo-N-(thian-4-ylmethyl)benzamide
CID 115625137
3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180754
3-bromo-N-(2-bromo-2,2-difluoroethyl)benzamide
CID 130552052
N-(1,4-dioxan-2-ylmethyl)-3-sulfanylbenzamide
CID 107023717
3-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzamide
CID 81039516
3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
3-bromo-N-[(2-oxo-3-thiophen-2-yl-1,3-oxazolidin-5-yl)methyl]benzamide
CID 110476727
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
N-(1,3-dioxolan-4-ylmethyl)benzamide
CID 69336579
(3-bromophenyl)-(oxiran-2-yl)methanone
CID 116826508
5-bromo-N-[[(2S)-oxiran-2-yl]methyl]furan-2-carboxamide
CID 97180803

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(oxiran-2-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(oxiran-2-ylmethyl)benzamide (CID 102548436) is 3-bromo-N-(oxiran-2-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(oxiran-2-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(oxiran-2-ylmethyl)benzamide is O=C(NCC1CO1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(oxiran-2-ylmethyl)benzamide?
The InChIKey is TZPSIROUIILJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c11-8-3-1-2-7(4-8)10(13)12-5-9-6-14-9/h1-4,9H,5-6H2,(H,12,13).
What are the key properties of 3-bromo-N-(oxiran-2-ylmethyl)benzamide?
3-bromo-N-(oxiran-2-ylmethyl)benzamide has a molecular weight of 256.10 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(oxiran-2-ylmethyl)benzamide is sourced from PubChem (CID 102548436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).