1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one

C9H8F2N2O3 — CID 119054876

IUPAC1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc2c(n1C(F)F)CCC2
InChIInChI=1S/C9H8F2N2O3/c10-9(11)12-6-3-1-2-5(6)4-7(8(12)14)13(15)16/h4,9H,1-3H2
InChIKeyVYLZPVKXNDDNLX-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.64
Rot. Bonds2

About 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one

1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one (PubChem CID 119054876) has the molecular formula C9H8F2N2O3 and a molecular weight of 230.17 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.

Molecular Properties

Compound Name1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
PubChem CID119054876
Molecular FormulaC9H8F2N2O3
Molecular Weight230.17 g/mol
Exact Mass230.05
IUPAC Name1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
SMILESO=c1c([N+](=O)[O-])cc2c(n1C(F)F)CCC2
InChIInChI=1S/C9H8F2N2O3/c10-9(11)12-6-3-1-2-5(6)4-7(8(12)14)13(15)16/h4,9H,1-3H2
InChIKeyVYLZPVKXNDDNLX-UHFFFAOYSA-N
XLogP1.64
TPSA65.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.64
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

1-(4,4-Difluorocyclohexen-1-yl)-5-fluoro-3-nitropyridin-2-one
CID 170791467
1-(4,4-Difluorocyclohexyl)-5-methyl-3-nitropyridin-2-one
CID 171484572
1-(4,4-Difluorocyclohexen-1-yl)-5-methyl-3-nitropyridin-2-one
CID 176068313
1-(4,4-Difluorocyclohexen-1-yl)-3-methyl-5-nitropyridin-2-one
CID 176068393
3-amino-1-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one
CID 119054877

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The IUPAC name of 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one (CID 119054876) is 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one.
What is the SMILES notation for 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The canonical SMILES for 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is O=c1c([N+](=O)[O-])cc2c(n1C(F)F)CCC2.
What is the InChIKey of 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
The InChIKey is VYLZPVKXNDDNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F2N2O3/c10-9(11)12-6-3-1-2-5(6)4-7(8(12)14)13(15)16/h4,9H,1-3H2.
What are the key properties of 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one?
1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one has a molecular weight of 230.17 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-nitro-6,7-dihydro-5H-cyclopenta[b]pyridin-2-one is sourced from PubChem (CID 119054876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).