3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide

C10H9Cl2NO2 — CID 97180754

IUPAC3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO2/c11-8-2-1-6(3-9(8)12)10(14)13-4-7-5-15-7/h1-3,7H,4-5H2,(H,13,14)/t7-/m0/s1
InChIKeyFTQFTWQXQLTUQR-ZETCQYMHSA-N
MW246.09 g/mol
LogP2.12
Rot. Bonds3

About 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide

3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide (PubChem CID 97180754) has the molecular formula C10H9Cl2NO2 and a molecular weight of 246.09 g/mol. Its IUPAC name is 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide.

Molecular Properties

Compound Name3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide
PubChem CID97180754
Molecular FormulaC10H9Cl2NO2
Molecular Weight246.09 g/mol
Exact Mass245.00
IUPAC Name3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CO1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H9Cl2NO2/c11-8-2-1-6(3-9(8)12)10(14)13-4-7-5-15-7/h1-3,7H,4-5H2,(H,13,14)/t7-/m0/s1
InChIKeyFTQFTWQXQLTUQR-ZETCQYMHSA-N
XLogP2.12
TPSA41.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.09
LogP ≤ 52.12
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

3,4-dichloro-N-[(4-hydroxycyclohexyl)methyl]benzamide
CID 106122138
3,4-dichloro-N-(oxan-4-ylmethyl)benzamide
CID 110736364
4-methyl-N-[[(2S)-oxiran-2-yl]methyl]benzamide
CID 97180653
3-bromo-N-(oxiran-2-ylmethyl)benzamide
CID 102548436
2,4-dichloro-N-(oxiran-2-ylmethyl)benzamide
CID 102548411
N-[(3-bromocyclopentyl)methyl]-3,4-dichlorobenzamide
CID 114147272
4-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-iodobenzamide
CID 55684888
3-chloro-4-methoxy-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7426624
3,4-dichloro-N-[[3-(2-methylpyrazol-3-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]benzamide
CID 84580703
6-chloro-N-(1,4-dioxan-2-ylmethyl)pyridine-3-carboxamide
CID 54908916
N-(1,4-dioxan-2-ylmethyl)-3,4-dihydroxybenzamide
CID 113358419
(3,4-dichlorophenyl)-(oxiran-2-yl)methanone
CID 116826504

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
The IUPAC name of 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide (CID 97180754) is 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide.
What is the SMILES notation for 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
The canonical SMILES for 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide is O=C(NC[C@H]1CO1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
The InChIKey is FTQFTWQXQLTUQR-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H9Cl2NO2/c11-8-2-1-6(3-9(8)12)10(14)13-4-7-5-15-7/h1-3,7H,4-5H2,(H,13,14)/t7-/m0/s1.
What are the key properties of 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide?
3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide has a molecular weight of 246.09 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[[(2S)-oxiran-2-yl]methyl]benzamide is sourced from PubChem (CID 97180754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).