2-(bromomethyl)-6-iodo-4-nitrobenzonitrile

C8H4BrIN2O2 — CID 171019058

IUPAC2-(bromomethyl)-6-iodo-4-nitrobenzonitrile
SMILESN#Cc1c(I)cc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C8H4BrIN2O2/c9-3-5-1-6(12(13)14)2-8(10)7(5)4-11/h1-2H,3H2
InChIKeyPQGZZRWJKOWYIV-UHFFFAOYSA-N
MW366.94 g/mol
LogP2.97
Rot. Bonds2

About 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile

2-(bromomethyl)-6-iodo-4-nitrobenzonitrile (PubChem CID 171019058) has the molecular formula C8H4BrIN2O2 and a molecular weight of 366.94 g/mol. Its IUPAC name is 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-(bromomethyl)-6-iodo-4-nitrobenzonitrile
PubChem CID171019058
Molecular FormulaC8H4BrIN2O2
Molecular Weight366.94 g/mol
Exact Mass365.85
IUPAC Name2-(bromomethyl)-6-iodo-4-nitrobenzonitrile
SMILESN#Cc1c(I)cc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C8H4BrIN2O2/c9-3-5-1-6(12(13)14)2-8(10)7(5)4-11/h1-2H,3H2
InChIKeyPQGZZRWJKOWYIV-UHFFFAOYSA-N
XLogP2.97
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(chloromethyl)-6-iodo-4-nitrobenzonitrile
CID 171020083
ethyl 3-(bromomethyl)-2-cyano-5-nitrobenzoate
CID 134650752
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
3-(chloromethyl)-2-iodo-5-nitrobenzonitrile
CID 171019663
2-(bromomethyl)-6-nitro-4-(trifluoromethyl)benzonitrile
CID 171025141
(2-bromo-3-iodo-5-nitrophenyl)methanamine
CID 171018681
2-(cyanomethyl)-6-formyl-4-nitrobenzonitrile
CID 171019978
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
2-(2-bromoacetyl)-5-iodo-4-nitrobenzonitrile
CID 171025621
2,6-diiodo-4-nitrobenzaldehyde
CID 21468410
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
3,5-dinitrobenzonitrile
CID 20062

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile?
The IUPAC name of 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile (CID 171019058) is 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile.
What is the SMILES notation for 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile?
The canonical SMILES for 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile is N#Cc1c(I)cc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile?
The InChIKey is PQGZZRWJKOWYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIN2O2/c9-3-5-1-6(12(13)14)2-8(10)7(5)4-11/h1-2H,3H2.
What are the key properties of 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile?
2-(bromomethyl)-6-iodo-4-nitrobenzonitrile has a molecular weight of 366.94 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-6-iodo-4-nitrobenzonitrile is sourced from PubChem (CID 171019058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).