4-chloro-3-nitrobenzonitrile

C7H3ClN2O2 — CID 13655

IUPAC4-chloro-3-nitrobenzonitrile
SMILESN#Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKeyXBLPHYSLHRGMNW-UHFFFAOYSA-N
MW182.57 g/mol
LogP2.12
Rot. Bonds1

About 4-chloro-3-nitrobenzonitrile

4-chloro-3-nitrobenzonitrile (PubChem CID 13655) has the molecular formula C7H3ClN2O2 and a molecular weight of 182.57 g/mol. Its IUPAC name is 4-chloro-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-chloro-3-nitrobenzonitrile
PubChem CID13655
Molecular FormulaC7H3ClN2O2
Molecular Weight182.57 g/mol
Exact Mass181.99
IUPAC Name4-chloro-3-nitrobenzonitrile
SMILESN#Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H
InChIKeyXBLPHYSLHRGMNW-UHFFFAOYSA-N
XLogP2.12
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.57
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitrobenzonitrile?
The IUPAC name of 4-chloro-3-nitrobenzonitrile (CID 13655) is 4-chloro-3-nitrobenzonitrile.
What is the SMILES notation for 4-chloro-3-nitrobenzonitrile?
The canonical SMILES for 4-chloro-3-nitrobenzonitrile is N#Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitrobenzonitrile?
The InChIKey is XBLPHYSLHRGMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3ClN2O2/c8-6-2-1-5(4-9)3-7(6)10(11)12/h1-3H.
What are the key properties of 4-chloro-3-nitrobenzonitrile?
4-chloro-3-nitrobenzonitrile has a molecular weight of 182.57 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitrobenzonitrile is sourced from PubChem (CID 13655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).