3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol

C15H12BF2NO4 — CID 161447348

IUPAC3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol
SMILESCc1cc(C(O)=CC=C2C=CC=C2)c(OB(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BF2NO4/c1-10-8-12(14(20)7-6-11-4-2-3-5-11)15(23-16(17)18)13(9-10)19(21)22/h2-9,20H,1H3
InChIKeyFHCTXJCYYSSACU-UHFFFAOYSA-N
MW319.07 g/mol
LogP4.16
Rot. Bonds5

About 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol

3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol (PubChem CID 161447348) has the molecular formula C15H12BF2NO4 and a molecular weight of 319.07 g/mol. Its IUPAC name is 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol.

Molecular Properties

Compound Name3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol
PubChem CID161447348
Molecular FormulaC15H12BF2NO4
Molecular Weight319.07 g/mol
Exact Mass319.08
IUPAC Name3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol
SMILESCc1cc(C(O)=CC=C2C=CC=C2)c(OB(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C15H12BF2NO4/c1-10-8-12(14(20)7-6-11-4-2-3-5-11)15(23-16(17)18)13(9-10)19(21)22/h2-9,20H,1H3
InChIKeyFHCTXJCYYSSACU-UHFFFAOYSA-N
XLogP4.16
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.07
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol 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 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol?
The IUPAC name of 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol (CID 161447348) is 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol.
What is the SMILES notation for 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol?
The canonical SMILES for 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol is Cc1cc(C(O)=CC=C2C=CC=C2)c(OB(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol?
The InChIKey is FHCTXJCYYSSACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF2NO4/c1-10-8-12(14(20)7-6-11-4-2-3-5-11)15(23-16(17)18)13(9-10)19(21)22/h2-9,20H,1H3.
What are the key properties of 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol?
3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol has a molecular weight of 319.07 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-2,4-dien-1-ylidene-1-(2-difluoroboranyloxy-5-methyl-3-nitrophenyl)prop-1-en-1-ol is sourced from PubChem (CID 161447348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).