6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one

C14H17N3O5 — CID 133446502

IUPAC6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1O
InChIInChI=1S/C14H17N3O5/c1-8-2-3-16(6-12(8)18)10-4-9-13(5-11(10)17(20)21)22-7-14(19)15-9/h4-5,8,12,18H,2-3,6-7H2,1H3,(H,15,19)
InChIKeyOOEXZRDGHNHGAV-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.13
Rot. Bonds2

About 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one

6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one (PubChem CID 133446502) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one
PubChem CID133446502
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one
SMILESCC1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1O
InChIInChI=1S/C14H17N3O5/c1-8-2-3-16(6-12(8)18)10-4-9-13(5-11(10)17(20)21)22-7-14(19)15-9/h4-5,8,12,18H,2-3,6-7H2,1H3,(H,15,19)
InChIKeyOOEXZRDGHNHGAV-UHFFFAOYSA-N
XLogP1.13
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.13
H-Bond Donors ≤ 52
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-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133390582
1-(5-fluoro-4-iodo-2-nitrophenyl)-4-methylpiperidin-3-ol
CID 102959237
6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 133389563
1-[4-[(1S)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959789
1-[4-[(1R)-1-hydroxyethyl]-2-nitrophenyl]-4-methylpiperidin-3-ol
CID 102959765
6-[(3-hydroxycyclobutyl)methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 66005918
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
CID 169171369
6-amino-7-(3-hydroxy-4-methylpiperidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 102955536
6-[2-aminoethyl(methyl)amino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 62687384
6-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitro-1,3-dihydroindol-2-one
CID 63267531
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

Frequently Asked Questions

What is the IUPAC name of 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one (CID 133446502) is 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one is CC1CCN(c2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1O.
What is the InChIKey of 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one?
The InChIKey is OOEXZRDGHNHGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-8-2-3-16(6-12(8)18)10-4-9-13(5-11(10)17(20)21)22-7-14(19)15-9/h4-5,8,12,18H,2-3,6-7H2,1H3,(H,15,19).
What are the key properties of 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one?
6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one has a molecular weight of 307.31 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 133446502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).