4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one

C16H20N2O4 — CID 3727820

IUPAC4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(C2(O)CCCCC2)CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O4/c19-15-10-12(16(20)8-2-1-3-9-16)11-17(15)13-4-6-14(7-5-13)18(21)22/h4-7,12,20H,1-3,8-11H2
InChIKeyDQKIBVDSHYCLOV-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.64
Rot. Bonds3

About 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one

4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one (PubChem CID 3727820) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one
PubChem CID3727820
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one
SMILESO=C1CC(C2(O)CCCCC2)CN1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H20N2O4/c19-15-10-12(16(20)8-2-1-3-9-16)11-17(15)13-4-6-14(7-5-13)18(21)22/h4-7,12,20H,1-3,8-11H2
InChIKeyDQKIBVDSHYCLOV-UHFFFAOYSA-N
XLogP2.64
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.64
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one (CID 3727820) is 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one is O=C1CC(C2(O)CCCCC2)CN1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
The InChIKey is DQKIBVDSHYCLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c19-15-10-12(16(20)8-2-1-3-9-16)11-17(15)13-4-6-14(7-5-13)18(21)22/h4-7,12,20H,1-3,8-11H2.
What are the key properties of 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one?
4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one has a molecular weight of 304.35 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxycyclohexyl)-1-(4-nitrophenyl)pyrrolidin-2-one is sourced from PubChem (CID 3727820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).