6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

C13H16N4O4 — CID 107425269

IUPAC6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1(Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CCNC1
InChIInChI=1S/C13H16N4O4/c1-13(2-3-14-7-13)16-8-4-9-11(5-10(8)17(19)20)21-6-12(18)15-9/h4-5,14,16H,2-3,6-7H2,1H3,(H,15,18)
InChIKeyDOSVGQOHUFEIFL-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.09
Rot. Bonds3

About 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 107425269) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID107425269
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1(Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CCNC1
InChIInChI=1S/C13H16N4O4/c1-13(2-3-14-7-13)16-8-4-9-11(5-10(8)17(19)20)21-6-12(18)15-9/h4-5,14,16H,2-3,6-7H2,1H3,(H,15,18)
InChIKeyDOSVGQOHUFEIFL-UHFFFAOYSA-N
XLogP1.09
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)pyrrolidin-3-amine
CID 107425897
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
3-methyl-N-(4-methyl-2-nitrophenyl)pyrrolidin-3-amine
CID 107425287
6-(2,3-dimethylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 64597566
6-(3-methylbutylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479241
N-methyl-2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetamide
CID 43479263
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
CID 169171369
6-(3-hydroxypropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 43479255
7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 107143768
6-[(1-hydroxy-3-methoxypropan-2-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 106186170
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949
6-[(1-methylcyclopentyl)amino]-5-nitro-1,3-dihydroindol-2-one
CID 61366777

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 107425269) is 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is CC1(Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CCNC1.
What is the InChIKey of 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is DOSVGQOHUFEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-13(2-3-14-7-13)16-8-4-9-11(5-10(8)17(19)20)21-6-12(18)15-9/h4-5,14,16H,2-3,6-7H2,1H3,(H,15,18).
What are the key properties of 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 292.30 g/mol, XLogP of 1.09, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107425269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).