4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile

C9H7ClN2O3 — CID 171020302

IUPAC4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
SMILESCOc1cc(C#N)cc([N+](=O)[O-])c1CCl
InChIInChI=1S/C9H7ClN2O3/c1-15-9-3-6(5-11)2-8(12(13)14)7(9)4-10/h2-3H,4H2,1H3
InChIKeySCQRAEBIJRSCIX-UHFFFAOYSA-N
MW226.62 g/mol
LogP2.21
Rot. Bonds3

About 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile

4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile (PubChem CID 171020302) has the molecular formula C9H7ClN2O3 and a molecular weight of 226.62 g/mol. Its IUPAC name is 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
PubChem CID171020302
Molecular FormulaC9H7ClN2O3
Molecular Weight226.62 g/mol
Exact Mass226.01
IUPAC Name4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
SMILESCOc1cc(C#N)cc([N+](=O)[O-])c1CCl
InChIInChI=1S/C9H7ClN2O3/c1-15-9-3-6(5-11)2-8(12(13)14)7(9)4-10/h2-3H,4H2,1H3
InChIKeySCQRAEBIJRSCIX-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-(chloromethyl)-3-methoxy-5-methylbenzonitrile
CID 171021005
methyl 2-[2-(chloromethyl)-5-cyano-3-nitrophenyl]acetate
CID 134634345
3-(chloromethyl)-4-methoxy-5-nitrobenzonitrile
CID 171020583
4-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
(4-cyano-2-methoxy-6-nitrophenyl) acetate
CID 19622649
5-chloro-2-methoxy-4-nitrobenzonitrile
CID 154102599
4-chloro-3-nitro-5-prop-2-enoxybenzonitrile
CID 23288690
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
ethyl 2-[5-cyano-2-(hydroxymethyl)-3-nitrophenyl]acetate
CID 134654251
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
2-(3,4-dimethoxy-2,6-dinitrophenyl)acetonitrile
CID 4177696

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile?
The IUPAC name of 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile (CID 171020302) is 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile.
What is the SMILES notation for 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile?
The canonical SMILES for 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile is COc1cc(C#N)cc([N+](=O)[O-])c1CCl.
What is the InChIKey of 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile?
The InChIKey is SCQRAEBIJRSCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O3/c1-15-9-3-6(5-11)2-8(12(13)14)7(9)4-10/h2-3H,4H2,1H3.
What are the key properties of 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile?
4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile has a molecular weight of 226.62 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile is sourced from PubChem (CID 171020302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).