1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene

C9H7F2NO2 — CID 54575111

IUPAC1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene
SMILESO=[N+]([O-])[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C9H7F2NO2/c10-7-2-1-5(3-8(7)11)6-4-9(6)12(13)14/h1-3,6,9H,4H2/t6-,9+/m0/s1
InChIKeyVYHQBUSVVNQXPV-IMTBSYHQSA-N
MW199.16 g/mol
LogP2.10
Rot. Bonds2

About 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene

1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene (PubChem CID 54575111) has the molecular formula C9H7F2NO2 and a molecular weight of 199.16 g/mol. Its IUPAC name is 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene
PubChem CID54575111
Molecular FormulaC9H7F2NO2
Molecular Weight199.16 g/mol
Exact Mass199.04
IUPAC Name1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene
SMILESO=[N+]([O-])[C@@H]1C[C@H]1c1ccc(F)c(F)c1
InChIInChI=1S/C9H7F2NO2/c10-7-2-1-5(3-8(7)11)6-4-9(6)12(13)14/h1-3,6,9H,4H2/t6-,9+/m0/s1
InChIKeyVYHQBUSVVNQXPV-IMTBSYHQSA-N
XLogP2.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.16
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene?
The IUPAC name of 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene (CID 54575111) is 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene is O=[N+]([O-])[C@@H]1C[C@H]1c1ccc(F)c(F)c1.
What is the InChIKey of 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene?
The InChIKey is VYHQBUSVVNQXPV-IMTBSYHQSA-N. The full InChI is InChI=1S/C9H7F2NO2/c10-7-2-1-5(3-8(7)11)6-4-9(6)12(13)14/h1-3,6,9H,4H2/t6-,9+/m0/s1.
What are the key properties of 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene?
1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene has a molecular weight of 199.16 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene is sourced from PubChem (CID 54575111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).