2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile

C9H7BrN2O3 — CID 171008246

IUPAC2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrN2O3/c1-15-7-4-6(2-3-11)9(10)8(5-7)12(13)14/h4-5H,2H2,1H3
InChIKeyQDKDISWHEOLINV-UHFFFAOYSA-N
MW271.07 g/mol
LogP2.43
Rot. Bonds3

About 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile

2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile (PubChem CID 171008246) has the molecular formula C9H7BrN2O3 and a molecular weight of 271.07 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
PubChem CID171008246
Molecular FormulaC9H7BrN2O3
Molecular Weight271.07 g/mol
Exact Mass269.96
IUPAC Name2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile
SMILESCOc1cc(CC#N)c(Br)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7BrN2O3/c1-15-7-4-6(2-3-11)9(10)8(5-7)12(13)14/h4-5H,2H2,1H3
InChIKeyQDKDISWHEOLINV-UHFFFAOYSA-N
XLogP2.43
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.07
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
2-(2-bromo-5-methoxy-4-nitrophenyl)acetonitrile
CID 171008287
2-[2-bromo-3-nitro-5-(trifluoromethyl)phenyl]acetonitrile
CID 171003733
2-(2,5-dimethoxy-4-nitrophenyl)acetonitrile
CID 91620311
2-(cyanomethyl)-5-methoxy-4-nitrobenzonitrile
CID 171031416
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
2-(4-bromo-3-methyl-5-nitrophenyl)acetonitrile
CID 118816114
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
2-(2-bromo-4-methoxy-6-nitrophenyl)acetic acid
CID 171007604
methyl 2-bromo-4-(cyanomethyl)-5-nitrobenzoate
CID 53419569
2-(5-formyl-2-methoxy-4-nitrophenyl)acetonitrile
CID 171023530

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile?
The IUPAC name of 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile (CID 171008246) is 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile is COc1cc(CC#N)c(Br)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile?
The InChIKey is QDKDISWHEOLINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O3/c1-15-7-4-6(2-3-11)9(10)8(5-7)12(13)14/h4-5H,2H2,1H3.
What are the key properties of 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile?
2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile has a molecular weight of 271.07 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxy-3-nitrophenyl)acetonitrile is sourced from PubChem (CID 171008246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).