2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile

C9H7ClN2O3 — CID 171002952

IUPAC2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
SMILESCOc1c(Cl)ccc([N+](=O)[O-])c1CC#N
InChIInChI=1S/C9H7ClN2O3/c1-15-9-6(4-5-11)8(12(13)14)3-2-7(9)10/h2-3H,4H2,1H3
InChIKeyBJOZIPBWZUDUTG-UHFFFAOYSA-N
MW226.62 g/mol
LogP2.32
Rot. Bonds3

About 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile

2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile (PubChem CID 171002952) has the molecular formula C9H7ClN2O3 and a molecular weight of 226.62 g/mol. Its IUPAC name is 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
PubChem CID171002952
Molecular FormulaC9H7ClN2O3
Molecular Weight226.62 g/mol
Exact Mass226.01
IUPAC Name2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile
SMILESCOc1c(Cl)ccc([N+](=O)[O-])c1CC#N
InChIInChI=1S/C9H7ClN2O3/c1-15-9-6(4-5-11)8(12(13)14)3-2-7(9)10/h2-3H,4H2,1H3
InChIKeyBJOZIPBWZUDUTG-UHFFFAOYSA-N
XLogP2.32
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.62
LogP ≤ 52.32
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-(3-chloro-2-methyl-6-nitrophenyl)acetonitrile
CID 130526608
2-(2-chloro-6-methoxy-3-nitrophenyl)acetonitrile
CID 171002729
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
2-(6-chloro-3-methoxy-2-nitrophenyl)acetonitrile
CID 171002897
CID 160738129
CID 160738129
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696
2-(4-methoxy-3,5-dinitrophenyl)acetonitrile
CID 75487655
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
1-chloro-2-fluoro-3-methoxy-4-nitrobenzene
CID 130615182
2-(2-bromo-3-iodo-6-nitrophenyl)acetonitrile
CID 172609382
2-(6-chloro-3-iodo-2-methoxyphenyl)acetonitrile
CID 171003444
2-(2-methoxy-6-nitrophenyl)acetonitrile;2-(3-methoxy-2-nitrophenyl)acetonitrile
CID 53447012

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile?
The IUPAC name of 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile (CID 171002952) is 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile.
What is the SMILES notation for 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile?
The canonical SMILES for 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile is COc1c(Cl)ccc([N+](=O)[O-])c1CC#N.
What is the InChIKey of 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile?
The InChIKey is BJOZIPBWZUDUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3/c1-15-9-6(4-5-11)8(12(13)14)3-2-7(9)10/h2-3H,4H2,1H3.
What are the key properties of 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile?
2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile has a molecular weight of 226.62 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methoxy-6-nitrophenyl)acetonitrile is sourced from PubChem (CID 171002952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).