4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one

C16H19N3O5 — CID 17417985

IUPAC4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCC1CCCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C16H19N3O5/c1-11-3-2-6-17(8-11)15(20)9-18-13-7-12(19(22)23)4-5-14(13)24-10-16(18)21/h4-5,7,11H,2-3,6,8-10H2,1H3
InChIKeyXCKUFAQNXJYRII-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.58
Rot. Bonds3

About 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one

4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one (PubChem CID 17417985) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
PubChem CID17417985
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
SMILESCC1CCCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1
InChIInChI=1S/C16H19N3O5/c1-11-3-2-6-17(8-11)15(20)9-18-13-7-12(19(22)23)4-5-14(13)24-10-16(18)21/h4-5,7,11H,2-3,6,8-10H2,1H3
InChIKeyXCKUFAQNXJYRII-UHFFFAOYSA-N
XLogP1.58
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.58
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

6-nitro-4-[2-oxo-2-(2-phenylpyrrolidin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 51319036
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-[2-[4-(3-aminopropoxy)piperidin-1-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 119662071
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
N-(4-methyl-1,3-thiazol-2-yl)-1-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxamide
CID 55951639
N-methyl-N-(2-methylcyclohexyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 134020294
4-[2-[(2S,5S)-5-ethyl-2-methylmorpholin-4-yl]-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one
CID 39996182
4-[4-[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721043
4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012835
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N,N-diethyl-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 20861524

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The IUPAC name of 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one (CID 17417985) is 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The canonical SMILES for 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one is CC1CCCN(C(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)C1.
What is the InChIKey of 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
The InChIKey is XCKUFAQNXJYRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-11-3-2-6-17(8-11)15(20)9-18-13-7-12(19(22)23)4-5-14(13)24-10-16(18)21/h4-5,7,11H,2-3,6,8-10H2,1H3.
What are the key properties of 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one?
4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one has a molecular weight of 333.34 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]-6-nitro-1,4-benzoxazin-3-one is sourced from PubChem (CID 17417985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).