1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene

C8H2BrF3N2O2 — CID 66523933

IUPAC1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2BrF3N2O2/c1-13-7-5(9)2-4(8(10,11)12)3-6(7)14(15)16/h2-3H
InChIKeyKUJKIOOPFMUYRV-UHFFFAOYSA-N
MW295.01 g/mol
LogP3.93
Rot. Bonds1

About 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene

1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene (PubChem CID 66523933) has the molecular formula C8H2BrF3N2O2 and a molecular weight of 295.01 g/mol. Its IUPAC name is 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene
PubChem CID66523933
Molecular FormulaC8H2BrF3N2O2
Molecular Weight295.01 g/mol
Exact Mass293.93
IUPAC Name1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H2BrF3N2O2/c1-13-7-5(9)2-4(8(10,11)12)3-6(7)14(15)16/h2-3H
InChIKeyKUJKIOOPFMUYRV-UHFFFAOYSA-N
XLogP3.93
TPSA47.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.01
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Bromo-4-methyl-6-nitroaniline
CID 2775306
1-Bromo-3-nitro-5-(trifluoromethyl)benzene
CID 7015411
4-Amino-3-bromo-5-nitrobenzotrifluoride
CID 145492
4-Bromo-2-nitro-6-(trifluoromethyl)aniline
CID 10850672
4-Amino-3-bromo-5-nitrobenzonitrile
CID 20305665
5-Bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423
2-Bromo-3,4-dimethyl-6-nitroaniline
CID 50998217
1-Bromo-2-fluoro-3-nitro-5-(trifluoromethyl)benzene
CID 102600759
1-Bromo-3-(difluoromethyl)-2-fluoro-5-nitrobenzene
CID 131028626
3-Bromo-4-methyl-2-nitroaniline
CID 91647466
2-bromo-4-[(1S)-1,2-difluoroethyl]-1-nitrobenzene
CID 138983883
1-Isocyano-2-nitro-4-(trifluoromethyl)benzene
CID 2759461

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene (CID 66523933) is 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene is [C-]#[N+]c1c(Br)cc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene?
The InChIKey is KUJKIOOPFMUYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2BrF3N2O2/c1-13-7-5(9)2-4(8(10,11)12)3-6(7)14(15)16/h2-3H.
What are the key properties of 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene?
1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene has a molecular weight of 295.01 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-isocyano-3-nitro-5-(trifluoromethyl)benzene is sourced from PubChem (CID 66523933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).