2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole

C12H13ClN2O3 — CID 11380174

IUPAC2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(Cc2cccc(Cl)c2[N+](=O)[O-])=N1
InChIInChI=1S/C12H13ClN2O3/c1-12(2)7-18-10(14-12)6-8-4-3-5-9(13)11(8)15(16)17/h3-5H,6-7H2,1-2H3
InChIKeyJDZVYXUQFBZURE-UHFFFAOYSA-N
MW268.70 g/mol
LogP3.00
Rot. Bonds3

About 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole

2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 11380174) has the molecular formula C12H13ClN2O3 and a molecular weight of 268.70 g/mol. Its IUPAC name is 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID11380174
Molecular FormulaC12H13ClN2O3
Molecular Weight268.70 g/mol
Exact Mass268.06
IUPAC Name2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(Cc2cccc(Cl)c2[N+](=O)[O-])=N1
InChIInChI=1S/C12H13ClN2O3/c1-12(2)7-18-10(14-12)6-8-4-3-5-9(13)11(8)15(16)17/h3-5H,6-7H2,1-2H3
InChIKeyJDZVYXUQFBZURE-UHFFFAOYSA-N
XLogP3.00
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.70
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-3-nitrobenzonitrile
CID 11242379
(3-chloro-2-nitrophenyl)methanamine;hydrochloride
CID 155970925
1-(2-bromoethyl)-3-chloro-2-nitrobenzene
CID 151932665
1-chloro-3-(methylsulfonylmethyl)-2-nitrobenzene
CID 142190638
1-chloro-3-(3-chloropropyl)-2-nitrobenzene
CID 118807922
2-[[5-[(4,4-dimethyl-5H-1,3-oxazol-2-yl)methyl]-1H-pyrrol-2-yl]methyl]-4,4-dimethyl-5H-1,3-oxazole
CID 101336400
1-(butan-2-yloxymethyl)-3-chloro-2-nitrobenzene
CID 91725539
2-[1-(2-chloro-5-nitrophenyl)ethyl]-4,4-dimethyl-5H-1,3-oxazole
CID 11150250
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 107164334
(3-chloro-2-nitrophenyl)-(3,3-dimethylmorpholin-4-yl)methanone
CID 79841343
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole (CID 11380174) is 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(Cc2cccc(Cl)c2[N+](=O)[O-])=N1.
What is the InChIKey of 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is JDZVYXUQFBZURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O3/c1-12(2)7-18-10(14-12)6-8-4-3-5-9(13)11(8)15(16)17/h3-5H,6-7H2,1-2H3.
What are the key properties of 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 268.70 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-nitrophenyl)methyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 11380174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).