1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one

C11H14N2O3 — CID 142109126

IUPAC1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one
SMILESO=C1CCN(C2=CC=C([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C11H14N2O3/c14-11-5-7-12(8-6-11)9-1-3-10(4-2-9)13(15)16/h1,3H,2,4-8H2
InChIKeyMOSSEEHQYCBCLI-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.49
Rot. Bonds2

About 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one

1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one (PubChem CID 142109126) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one.

Molecular Properties

Compound Name1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one
PubChem CID142109126
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one
SMILESO=C1CCN(C2=CC=C([N+](=O)[O-])CC2)CC1
InChIInChI=1S/C11H14N2O3/c14-11-5-7-12(8-6-11)9-1-3-10(4-2-9)13(15)16/h1,3H,2,4-8H2
InChIKeyMOSSEEHQYCBCLI-UHFFFAOYSA-N
XLogP1.49
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-[4-(4-nitrocyclohexa-1,3-dien-1-yl)piperazin-1-yl]propane-1-sulfonic acid
CID 143275267
3-methyl-1-(4-nitrocyclohexa-1,3-dien-1-yl)pyrrolidin-2-one
CID 145284398
1-(5-fluoro-2-nitrophenyl)piperidin-4-one
CID 62377786
4-nitrocyclohexa-1,3-diene-1-carbaldehyde
CID 89278893
(4-nitrocyclohexa-1,3-dien-1-yl)methanol
CID 171521751
1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-one
CID 43386168
1-(3-nitro-4-pyridinyl)piperidin-4-one
CID 28889589
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
1-(2-fluoro-4-nitrophenyl)piperidin-4-one
CID 3763781
3-nitrocyclopent-2-en-1-one
CID 12657513
8-(4-nitrocyclohexa-1,3-dien-1-yl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 142131328
1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-one
CID 164568517

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one?
The IUPAC name of 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one (CID 142109126) is 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one.
What is the SMILES notation for 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one?
The canonical SMILES for 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one is O=C1CCN(C2=CC=C([N+](=O)[O-])CC2)CC1.
What is the InChIKey of 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one?
The InChIKey is MOSSEEHQYCBCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c14-11-5-7-12(8-6-11)9-1-3-10(4-2-9)13(15)16/h1,3H,2,4-8H2.
What are the key properties of 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one?
1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one has a molecular weight of 222.24 g/mol, XLogP of 1.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrocyclohexa-1,3-dien-1-yl)piperidin-4-one is sourced from PubChem (CID 142109126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).