4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

C12H12BrF2NO3 — CID 115347694

IUPAC4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCC(C)/C(=C/c1cc(Br)ccc1OC(F)F)[N+](=O)[O-]
InChIInChI=1S/C12H12BrF2NO3/c1-7(2)10(16(17)18)6-8-5-9(13)3-4-11(8)19-12(14)15/h3-7,12H,1-2H3/b10-6-
InChIKeyDPMGRQYXINOGIC-POHAHGRESA-N
MW336.13 g/mol
LogP4.32
Rot. Bonds5

About 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene

4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (PubChem CID 115347694) has the molecular formula C12H12BrF2NO3 and a molecular weight of 336.13 g/mol. Its IUPAC name is 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.

Molecular Properties

Compound Name4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
PubChem CID115347694
Molecular FormulaC12H12BrF2NO3
Molecular Weight336.13 g/mol
Exact Mass335.00
IUPAC Name4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
SMILESCC(C)/C(=C/c1cc(Br)ccc1OC(F)F)[N+](=O)[O-]
InChIInChI=1S/C12H12BrF2NO3/c1-7(2)10(16(17)18)6-8-5-9(13)3-4-11(8)19-12(14)15/h3-7,12H,1-2H3/b10-6-
InChIKeyDPMGRQYXINOGIC-POHAHGRESA-N
XLogP4.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene with MolForge

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

Launch Full Analysis

Related Compounds

2-[[5-bromo-2-(difluoromethoxy)phenyl]methylidene]butan-1-amine
CID 79321875
2-bromo-1-methoxy-4-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene
CID 115347703
4-bromo-2-(difluoromethoxy)-N-[(Z)-2-nitrobut-1-enyl]aniline
CID 153296398
2-[[5-bromo-2-(difluoromethoxy)phenyl]methylideneamino]guanidine
CID 76872439
5-bromo-2-(difluoromethoxy)-N-methylbenzamide
CID 59703438
N-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]hydroxylamine
CID 3581077
(E)-3-[5-bromo-2-(difluoromethoxy)phenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337337
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
2,3-dibromo-5-(3-methyl-2-nitrobut-1-enyl)thiophene
CID 102843694
4-[5-bromo-2-(difluoromethoxy)phenyl]but-3-en-1-amine
CID 76997310
1-(difluoromethoxy)-2-(2-nitro-2-phenylethenyl)benzene
CID 76948376
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-3-methylbutan-2-amine
CID 43221077

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The IUPAC name of 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene (CID 115347694) is 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene.
What is the SMILES notation for 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The canonical SMILES for 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is CC(C)/C(=C/c1cc(Br)ccc1OC(F)F)[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
The InChIKey is DPMGRQYXINOGIC-POHAHGRESA-N. The full InChI is InChI=1S/C12H12BrF2NO3/c1-7(2)10(16(17)18)6-8-5-9(13)3-4-11(8)19-12(14)15/h3-7,12H,1-2H3/b10-6-.
What are the key properties of 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene?
4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene has a molecular weight of 336.13 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(difluoromethoxy)-2-[(Z)-3-methyl-2-nitrobut-1-enyl]benzene is sourced from PubChem (CID 115347694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).