(4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone

C13H8F2N2O5 — CID 56985650

IUPAC(4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CC([N+](=O)[O-])([N+](=O)[O-])C(F)(F)C=C1)c1ccccc1
InChIInChI=1S/C13H8F2N2O5/c14-12(15)7-6-10(8-13(12,16(19)20)17(21)22)11(18)9-4-2-1-3-5-9/h1-8H
InChIKeyMJPBUXOUDYZGLE-UHFFFAOYSA-N
MW310.21 g/mol
LogP2.25
Rot. Bonds4

About (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone

(4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone (PubChem CID 56985650) has the molecular formula C13H8F2N2O5 and a molecular weight of 310.21 g/mol. Its IUPAC name is (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone
PubChem CID56985650
Molecular FormulaC13H8F2N2O5
Molecular Weight310.21 g/mol
Exact Mass310.04
IUPAC Name(4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CC([N+](=O)[O-])([N+](=O)[O-])C(F)(F)C=C1)c1ccccc1
InChIInChI=1S/C13H8F2N2O5/c14-12(15)7-6-10(8-13(12,16(19)20)17(21)22)11(18)9-4-2-1-3-5-9/h1-8H
InChIKeyMJPBUXOUDYZGLE-UHFFFAOYSA-N
XLogP2.25
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The IUPAC name of (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone (CID 56985650) is (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The canonical SMILES for (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone is O=C(C1=CC([N+](=O)[O-])([N+](=O)[O-])C(F)(F)C=C1)c1ccccc1.
What is the InChIKey of (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone?
The InChIKey is MJPBUXOUDYZGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O5/c14-12(15)7-6-10(8-13(12,16(19)20)17(21)22)11(18)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone?
(4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone has a molecular weight of 310.21 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3,3-dinitrocyclohexa-1,5-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 56985650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).