2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane

C11H11ClFNO4 — CID 139702515

IUPAC2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1C1OCCCCO1
InChIInChI=1S/C11H11ClFNO4/c12-8-6-10(14(15)16)7(5-9(8)13)11-17-3-1-2-4-18-11/h5-6,11H,1-4H2
InChIKeyBVOOBKYDPQFVIL-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.21
Rot. Bonds2

About 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane

2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane (PubChem CID 139702515) has the molecular formula C11H11ClFNO4 and a molecular weight of 275.66 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane
PubChem CID139702515
Molecular FormulaC11H11ClFNO4
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane
SMILESO=[N+]([O-])c1cc(Cl)c(F)cc1C1OCCCCO1
InChIInChI=1S/C11H11ClFNO4/c12-8-6-10(14(15)16)7(5-9(8)13)11-17-3-1-2-4-18-11/h5-6,11H,1-4H2
InChIKeyBVOOBKYDPQFVIL-UHFFFAOYSA-N
XLogP3.21
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.21
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

4-chloro-5-fluoro-2-nitroaniline
CID 10465141
2-(2,6-difluoro-3-nitrophenyl)-1,3-dioxolane
CID 118095403
1-chloro-2-fluoro-5-iodo-4-nitrobenzene
CID 131559689
(4-chloro-5-fluoro-2-nitrophenyl)methanol
CID 91619131
4-chloro-5-fluoro-2-nitrobenzenesulfonamide
CID 66077255
3-(4-chloro-5-fluoro-2-nitrophenoxy)cyclobutan-1-amine
CID 66077267
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
2-[4-(1,1-difluoroethyl)-2-nitrophenyl]-1,3-dioxolane
CID 162753158
2-(4-chloro-N-cyclopentyl-5-fluoro-2-nitroanilino)ethanol
CID 66079579
1-(4-chloro-5-fluoro-2-nitrophenyl)propan-2-one
CID 66077079

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane (CID 139702515) is 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane is O=[N+]([O-])c1cc(Cl)c(F)cc1C1OCCCCO1.
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane?
The InChIKey is BVOOBKYDPQFVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO4/c12-8-6-10(14(15)16)7(5-9(8)13)11-17-3-1-2-4-18-11/h5-6,11H,1-4H2.
What are the key properties of 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane?
2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane has a molecular weight of 275.66 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitrophenyl)-1,3-dioxepane is sourced from PubChem (CID 139702515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).