6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

C13H16N4O4 — CID 63252320

IUPAC6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESNC1CCCC1Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C13H16N4O4/c14-7-2-1-3-8(7)15-9-4-10-12(5-11(9)17(19)20)21-6-13(18)16-10/h4-5,7-8,15H,1-3,6,14H2,(H,16,18)
InChIKeyZSEHFJOKVQIREB-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.22
Rot. Bonds3

About 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one

6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 63252320) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID63252320
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
SMILESNC1CCCC1Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2
InChIInChI=1S/C13H16N4O4/c14-7-2-1-3-8(7)15-9-4-10-12(5-11(9)17(19)20)21-6-13(18)16-10/h4-5,7-8,15H,1-3,6,14H2,(H,16,18)
InChIKeyZSEHFJOKVQIREB-UHFFFAOYSA-N
XLogP1.22
TPSA119.52 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 ≤ 51.22
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

7-nitro-6-[(5-oxopyrrolidin-3-yl)amino]-4H-1,4-benzoxazin-3-one
CID 107143768
6-(3-cyclopropylpropylamino)-7-nitro-4H-1,4-benzoxazin-3-one
CID 115698455
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
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-(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
7-nitro-6-[(2-nitrophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 133275047
ethyl 2-[(7-nitro-3-oxo-4H-1,4-benzoxazin-6-yl)amino]acetate
CID 60810528
6-[(3-methylpyrrolidin-3-yl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 107425269

Frequently Asked Questions

What is the IUPAC name of 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one (CID 63252320) is 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is NC1CCCC1Nc1cc2c(cc1[N+](=O)[O-])OCC(=O)N2.
What is the InChIKey of 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is ZSEHFJOKVQIREB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c14-7-2-1-3-8(7)15-9-4-10-12(5-11(9)17(19)20)21-6-13(18)16-10/h4-5,7-8,15H,1-3,6,14H2,(H,16,18).
What are the key properties of 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one?
6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 292.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-aminocyclopentyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 63252320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).