2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile

C8H4BrIN2O2 — CID 172609382

IUPAC2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ccc(I)c1Br
InChIInChI=1S/C8H4BrIN2O2/c9-8-5(3-4-11)7(12(13)14)2-1-6(8)10/h1-2H,3H2
InChIKeyQCSHQOWQQJXQNX-UHFFFAOYSA-N
MW366.94 g/mol
LogP3.03
Rot. Bonds2

About 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile

2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile (PubChem CID 172609382) has the molecular formula C8H4BrIN2O2 and a molecular weight of 366.94 g/mol. Its IUPAC name is 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
PubChem CID172609382
Molecular FormulaC8H4BrIN2O2
Molecular Weight366.94 g/mol
Exact Mass365.85
IUPAC Name2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
SMILESN#CCc1c([N+](=O)[O-])ccc(I)c1Br
InChIInChI=1S/C8H4BrIN2O2/c9-8-5(3-4-11)7(12(13)14)2-1-6(8)10/h1-2H,3H2
InChIKeyQCSHQOWQQJXQNX-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
2-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
CID 171002952
3-amino-2-(cyanomethyl)-6-nitrobenzonitrile
CID 171014437
2-(4-fluoro-2,6-dinitrophenyl)acetonitrile
CID 53399258
CID 160738129
CID 160738129
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
6-iodo-3-nitro-2-sulfanylbenzonitrile
CID 171026630
2-(2,4-difluoro-6-nitrophenyl)acetonitrile
CID 119024673
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile (CID 172609382) is 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile is N#CCc1c([N+](=O)[O-])ccc(I)c1Br.
What is the InChIKey of 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile?
The InChIKey is QCSHQOWQQJXQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrIN2O2/c9-8-5(3-4-11)7(12(13)14)2-1-6(8)10/h1-2H,3H2.
What are the key properties of 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile?
2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile has a molecular weight of 366.94 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile is sourced from PubChem (CID 172609382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).