5-chloro-2-methoxy-4-nitrobenzonitrile

C8H5ClN2O3 — CID 154102599

IUPAC5-chloro-2-methoxy-4-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1C#N
InChIInChI=1S/C8H5ClN2O3/c1-14-8-3-7(11(12)13)6(9)2-5(8)4-10/h2-3H,1H3
InChIKeyGHFCSIIJUBBDQF-UHFFFAOYSA-N
MW212.59 g/mol
LogP2.13
Rot. Bonds2

About 5-chloro-2-methoxy-4-nitrobenzonitrile

5-chloro-2-methoxy-4-nitrobenzonitrile (PubChem CID 154102599) has the molecular formula C8H5ClN2O3 and a molecular weight of 212.59 g/mol. Its IUPAC name is 5-chloro-2-methoxy-4-nitrobenzonitrile.

Molecular Properties

Compound Name5-chloro-2-methoxy-4-nitrobenzonitrile
PubChem CID154102599
Molecular FormulaC8H5ClN2O3
Molecular Weight212.59 g/mol
Exact Mass212.00
IUPAC Name5-chloro-2-methoxy-4-nitrobenzonitrile
SMILESCOc1cc([N+](=O)[O-])c(Cl)cc1C#N
InChIInChI=1S/C8H5ClN2O3/c1-14-8-3-7(11(12)13)6(9)2-5(8)4-10/h2-3H,1H3
InChIKeyGHFCSIIJUBBDQF-UHFFFAOYSA-N
XLogP2.13
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.59
LogP ≤ 52.13
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

4-chloro-5-nitrobenzene-1,2-dicarbonitrile
CID 18931016
5-bromo-2-methoxy-4-nitrobenzonitrile
CID 14977388
5-fluoro-2-methoxy-4-nitrobenzonitrile
CID 166638353
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
4-(chloromethyl)-2-methoxy-5-nitrobenzonitrile
CID 171020512
methyl 2-(4-chloro-2-cyano-5-nitrophenyl)acetate
CID 171029956
1-bromo-4-chloro-2-methoxy-5-nitrobenzene
CID 126419830
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
2-butoxy-5-methoxy-4-nitrobenzonitrile
CID 151778779
5-(bromomethyl)-4-methoxy-2-nitrobenzonitrile
CID 171020793
2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin
CID 165072358
2-(2-chloro-6-nitrophenoxy)-4-methoxybenzonitrile
CID 107716757

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-4-nitrobenzonitrile?
The IUPAC name of 5-chloro-2-methoxy-4-nitrobenzonitrile (CID 154102599) is 5-chloro-2-methoxy-4-nitrobenzonitrile.
What is the SMILES notation for 5-chloro-2-methoxy-4-nitrobenzonitrile?
The canonical SMILES for 5-chloro-2-methoxy-4-nitrobenzonitrile is COc1cc([N+](=O)[O-])c(Cl)cc1C#N.
What is the InChIKey of 5-chloro-2-methoxy-4-nitrobenzonitrile?
The InChIKey is GHFCSIIJUBBDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O3/c1-14-8-3-7(11(12)13)6(9)2-5(8)4-10/h2-3H,1H3.
What are the key properties of 5-chloro-2-methoxy-4-nitrobenzonitrile?
5-chloro-2-methoxy-4-nitrobenzonitrile has a molecular weight of 212.59 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-4-nitrobenzonitrile is sourced from PubChem (CID 154102599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).