7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one

C12H12N4O5 — CID 107143768

IUPAC7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1CC(Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CN1
InChIInChI=1S/C12H12N4O5/c17-11-1-6(4-13-11)14-7-2-8-10(3-9(7)16(19)20)21-5-12(18)15-8/h2-3,6,14H,1,4-5H2,(H,13,17)(H,15,18)
InChIKeyACWHFVCEQIUURG-UHFFFAOYSA-N
MW292.25 g/mol
LogP0.23
Rot. Bonds3

About 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one

7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 107143768) has the molecular formula C12H12N4O5 and a molecular weight of 292.25 g/mol. Its IUPAC name is 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID107143768
Molecular FormulaC12H12N4O5
Molecular Weight292.25 g/mol
Exact Mass292.08
IUPAC Name7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one
SMILESO=C1CC(Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CN1
InChIInChI=1S/C12H12N4O5/c17-11-1-6(4-13-11)14-7-2-8-10(3-9(7)16(19)20)21-5-12(18)15-8/h2-3,6,14H,1,4-5H2,(H,13,17)(H,15,18)
InChIKeyACWHFVCEQIUURG-UHFFFAOYSA-N
XLogP0.23
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.25
LogP ≤ 50.23
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

6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 63252320
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
6-[(1-methylcyclopropyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 103768314
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
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-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 107425269
7-nitro-6-(2-propan-2-yloxyethylamino)-4H-1,4-benzoxazin-3-one
CID 104576949

Frequently Asked Questions

What is the IUPAC name of 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one (CID 107143768) is 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one is O=C1CC(Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CN1.
What is the InChIKey of 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is ACWHFVCEQIUURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O5/c17-11-1-6(4-13-11)14-7-2-8-10(3-9(7)16(19)20)21-5-12(18)15-8/h2-3,6,14H,1,4-5H2,(H,13,17)(H,15,18).
What are the key properties of 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one?
7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 292.25 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 107143768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).