6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

C21H21N3O5 — CID 133389563

IUPAC6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5/c1-13-2-4-17(18(10-13)24(27)28)23-8-6-14(7-9-23)21(26)15-3-5-19-16(11-15)22-20(25)12-29-19/h2-5,10-11,14H,6-9,12H2,1H3,(H,22,25)
InChIKeyDUPMGLDUCUMPTB-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.33
Rot. Bonds4

About 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one

6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 133389563) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID133389563
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1ccc(N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H21N3O5/c1-13-2-4-17(18(10-13)24(27)28)23-8-6-14(7-9-23)21(26)15-3-5-19-16(11-15)22-20(25)12-29-19/h2-5,10-11,14H,6-9,12H2,1H3,(H,22,25)
InChIKeyDUPMGLDUCUMPTB-UHFFFAOYSA-N
XLogP3.33
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(oxane-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 55132753
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 55854855
6-(piperidine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43120478
6-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960676
6-[1-[(3R)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 51598794
6-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61273172
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidin-4-yl]methanone
CID 25482351
6-[1-[3-(furan-2-yl)propanoyl]piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 46960659
6-(3-hydroxy-4-methylpiperidin-1-yl)-7-nitro-4H-1,4-benzoxazin-3-one
CID 133446502
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
N,N-dimethyl-1-(4-methyl-2-nitrophenyl)piperidin-4-amine
CID 134485466
1-[4-(4-benzoylpiperidin-1-yl)-3-nitrophenyl]ethanone
CID 2740758

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one (CID 133389563) is 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is Cc1ccc(N2CCC(C(=O)c3ccc4c(c3)NC(=O)CO4)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DUPMGLDUCUMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-13-2-4-17(18(10-13)24(27)28)23-8-6-14(7-9-23)21(26)15-3-5-19-16(11-15)22-20(25)12-29-19/h2-5,10-11,14H,6-9,12H2,1H3,(H,22,25).
What are the key properties of 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 395.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-methyl-2-nitrophenyl)piperidine-4-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 133389563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).