N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

C13H13ClN2O2 — CID 113272765

IUPACN-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(CCl)c2)on1
InChIInChI=1S/C13H13ClN2O2/c1-9-5-12(18-16-9)13(17)15-8-11-4-2-3-10(6-11)7-14/h2-6H,7-8H2,1H3,(H,15,17)
InChIKeyBTJGWKPGMCNBNT-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.65
Rot. Bonds4

About N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide

N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (PubChem CID 113272765) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
PubChem CID113272765
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
SMILESCc1cc(C(=O)NCc2cccc(CCl)c2)on1
InChIInChI=1S/C13H13ClN2O2/c1-9-5-12(18-16-9)13(17)15-8-11-4-2-3-10(6-11)7-14/h2-6H,7-8H2,1H3,(H,15,17)
InChIKeyBTJGWKPGMCNBNT-UHFFFAOYSA-N
XLogP2.65
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[3-(hydroxymethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 63311080
N-[[4-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 107233243
N-[(2-hydroxyphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 115598819
N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyridazine-4-carboxamide
CID 104672627
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 99834698
3-methyl-N-[(2-methyl-3-pyridinyl)methyl]-1,2-oxazole-5-carboxamide
CID 166246895
3-methyl-N-pentyl-1,2-oxazole-5-carboxamide
CID 137320445
N-[[3-(chloromethyl)phenyl]methyl]-3-methylthiophene-2-carboxamide
CID 113272785
N-[[3-(chloromethyl)phenyl]methyl]-4,5-dimethylthiophene-2-carboxamide
CID 113272815
N-(4-chloropentyl)-3-methyl-1,2-oxazole-5-carboxamide
CID 106130200
N-[[3-fluoro-4-(N-methylanilino)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 71890010
2-bromo-N-[[3-(chloromethyl)phenyl]methyl]-5-methylbenzamide
CID 114302504

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide (CID 113272765) is N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is Cc1cc(C(=O)NCc2cccc(CCl)c2)on1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
The InChIKey is BTJGWKPGMCNBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-5-12(18-16-9)13(17)15-8-11-4-2-3-10(6-11)7-14/h2-6H,7-8H2,1H3,(H,15,17).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide?
N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide has a molecular weight of 264.71 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-3-methyl-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 113272765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).