7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one

C15H17N3O5 — CID 39069424

IUPAC7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CC(=O)N2CCCCC2)c2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C15H17N3O5/c19-14(16-6-2-1-3-7-16)9-17-10-15(20)23-13-8-11(18(21)22)4-5-12(13)17/h4-5,8H,1-3,6-7,9-10H2
InChIKeySPUIPUIKHJBXNW-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.33
Rot. Bonds3

About 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one

7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one (PubChem CID 39069424) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one.

Molecular Properties

Compound Name7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
PubChem CID39069424
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
SMILESO=C1CN(CC(=O)N2CCCCC2)c2ccc([N+](=O)[O-])cc2O1
InChIInChI=1S/C15H17N3O5/c19-14(16-6-2-1-3-7-16)9-17-10-15(20)23-13-8-11(18(21)22)4-5-12(13)17/h4-5,8H,1-3,6-7,9-10H2
InChIKeySPUIPUIKHJBXNW-UHFFFAOYSA-N
XLogP1.33
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
CID 39067993
N-methyl-N-(1-methylpiperidin-4-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069382
N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829
7-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39069249
N-methyl-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2-pyridin-4-ylethyl)acetamide
CID 39069406
N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500

Frequently Asked Questions

What is the IUPAC name of 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
The IUPAC name of 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one (CID 39069424) is 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one.
What is the SMILES notation for 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
The canonical SMILES for 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one is O=C1CN(CC(=O)N2CCCCC2)c2ccc([N+](=O)[O-])cc2O1.
What is the InChIKey of 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
The InChIKey is SPUIPUIKHJBXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c19-14(16-6-2-1-3-7-16)9-17-10-15(20)23-13-8-11(18(21)22)4-5-12(13)17/h4-5,8H,1-3,6-7,9-10H2.
What are the key properties of 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one?
7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one has a molecular weight of 319.32 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one is sourced from PubChem (CID 39069424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).