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

C12H13ClN2O5S — CID 123759542

IUPAC3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
SMILESCC1(C)C=C(S(=O)(=O)Cc2cc(Cl)ccc2[N+](=O)[O-])NO1
InChIInChI=1S/C12H13ClN2O5S/c1-12(2)6-11(14-20-12)21(18,19)7-8-5-9(13)3-4-10(8)15(16)17/h3-6,14H,7H2,1-2H3
InChIKeyDAPBHBQYRZZEJI-UHFFFAOYSA-N
MW332.77 g/mol
LogP2.32
Rot. Bonds4

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

3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole (PubChem CID 123759542) has the molecular formula C12H13ClN2O5S and a molecular weight of 332.77 g/mol. Its IUPAC name is 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole.

Molecular Properties

Compound Name3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
PubChem CID123759542
Molecular FormulaC12H13ClN2O5S
Molecular Weight332.77 g/mol
Exact Mass332.02
IUPAC Name3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole
SMILESCC1(C)C=C(S(=O)(=O)Cc2cc(Cl)ccc2[N+](=O)[O-])NO1
InChIInChI=1S/C12H13ClN2O5S/c1-12(2)6-11(14-20-12)21(18,19)7-8-5-9(13)3-4-10(8)15(16)17/h3-6,14H,7H2,1-2H3
InChIKeyDAPBHBQYRZZEJI-UHFFFAOYSA-N
XLogP2.32
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.77
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(benzenesulfonylmethyl)-4-chloro-1-nitrobenzene
CID 2324900
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904
(5-chloro-2-nitrophenyl)methoxy-trimethylsilane
CID 91738137
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
N-[2-[(5-chloro-2-nitrophenyl)methylamino]ethyl]methanesulfonamide
CID 78999059
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
CID 58762875
CID 58762875
(5-chloro-2-nitrophenyl)sulfamic acid
CID 11842973
2-[3-(benzenesulfonylmethyl)-4-nitrophenyl]-2-methyl-1,3-dioxolane
CID 1476501

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The IUPAC name of 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole (CID 123759542) is 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole.
What is the SMILES notation for 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The canonical SMILES for 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole is CC1(C)C=C(S(=O)(=O)Cc2cc(Cl)ccc2[N+](=O)[O-])NO1.
What is the InChIKey of 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
The InChIKey is DAPBHBQYRZZEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5S/c1-12(2)6-11(14-20-12)21(18,19)7-8-5-9(13)3-4-10(8)15(16)17/h3-6,14H,7H2,1-2H3.
What are the key properties of 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole?
3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole has a molecular weight of 332.77 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-chloro-2-nitrophenyl)methylsulfonyl]-5,5-dimethyl-2H-1,2-oxazole is sourced from PubChem (CID 123759542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).