1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one

C17H21N3O4 — CID 15170491

IUPAC1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one
SMILESCCC1(CC)N=C(N2CCC(C)C2=O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C17H21N3O4/c1-4-17(5-2)18-15(19-9-8-11(3)16(19)21)13-10-12(20(22)23)6-7-14(13)24-17/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyJRADQIBNFFFVOL-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.12
Rot. Bonds3

About 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one

1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one (PubChem CID 15170491) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one
PubChem CID15170491
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one
SMILESCCC1(CC)N=C(N2CCC(C)C2=O)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C17H21N3O4/c1-4-17(5-2)18-15(19-9-8-11(3)16(19)21)13-10-12(20(22)23)6-7-14(13)24-17/h6-7,10-11H,4-5,8-9H2,1-3H3
InChIKeyJRADQIBNFFFVOL-UHFFFAOYSA-N
XLogP3.12
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.12
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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Related Compounds

2,2,3-trimethyl-6-nitro-3H-chromen-4-one
CID 19387194
1-[(2-amino-5-nitrophenyl)methyl]-3-methylpiperidin-2-one
CID 104680397
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 19387042
6-nitro-2-propyl-2,3-dihydro-1,3-benzoxazin-4-one
CID 175096543
ethyl 2-[(2R)-3-methyl-6-nitro-4-oxo-2,3-dihydrochromen-2-yl]acetate
CID 142101225
(3S,4R)-4-(2,4-dimethylpyrrolidin-1-yl)-2,2-dimethyl-6-nitro-3,4-dihydrochromen-3-ol
CID 70617911
1-(1-ethylpiperidin-4-yl)-5-nitroindazole
CID 68610601
6-methyl-9-nitro-2,3-dihydroimidazo[1,2-c]quinazolin-5-one
CID 13035737
3-bromo-1-(2-fluoro-4-nitrophenyl)pyrrolidin-2-one
CID 63788071
3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one
CID 145284398
2-ethyl-5-nitro-2-propyl-1,3-benzodioxole
CID 121011257
1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
CID 19387181

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one?
The IUPAC name of 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one (CID 15170491) is 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one.
What is the SMILES notation for 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one?
The canonical SMILES for 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one is CCC1(CC)N=C(N2CCC(C)C2=O)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one?
The InChIKey is JRADQIBNFFFVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-4-17(5-2)18-15(19-9-8-11(3)16(19)21)13-10-12(20(22)23)6-7-14(13)24-17/h6-7,10-11H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one?
1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one has a molecular weight of 331.37 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethyl-6-nitro-1,3-benzoxazin-4-yl)-3-methylpyrrolidin-2-one is sourced from PubChem (CID 15170491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).