1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one

C14H17N3O3S — CID 10913833

IUPAC1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one
SMILESCC1(C)CN(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C14H17N3O3S/c1-14(2)9-16(15-7-3-4-13(15)18)11-8-10(17(19)20)5-6-12(11)21-14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyMMDYNCYLRKDODO-UHFFFAOYSA-N
MW307.37 g/mol
LogP2.82
Rot. Bonds2

About 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one

1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one (PubChem CID 10913833) has the molecular formula C14H17N3O3S and a molecular weight of 307.37 g/mol. Its IUPAC name is 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one
PubChem CID10913833
Molecular FormulaC14H17N3O3S
Molecular Weight307.37 g/mol
Exact Mass307.10
IUPAC Name1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one
SMILESCC1(C)CN(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2S1
InChIInChI=1S/C14H17N3O3S/c1-14(2)9-16(15-7-3-4-13(15)18)11-8-10(17(19)20)5-6-12(11)21-14/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyMMDYNCYLRKDODO-UHFFFAOYSA-N
XLogP2.82
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one?
The IUPAC name of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one (CID 10913833) is 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one is CC1(C)CN(N2CCCC2=O)c2cc([N+](=O)[O-])ccc2S1.
What is the InChIKey of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one?
The InChIKey is MMDYNCYLRKDODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-14(2)9-16(15-7-3-4-13(15)18)11-8-10(17(19)20)5-6-12(11)21-14/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one?
1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one has a molecular weight of 307.37 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethyl-6-nitro-3H-1,4-benzothiazin-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 10913833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).