1-chloro-3-nitrobenzene

C6H4ClNO2 — CID 8489

IUPAC1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1
InChIInChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKeyKMAQZIILEGKYQZ-UHFFFAOYSA-N
MW157.56 g/mol
LogP2.25
Rot. Bonds1

About 1-chloro-3-nitrobenzene

1-chloro-3-nitrobenzene (PubChem CID 8489) has the molecular formula C6H4ClNO2 and a molecular weight of 157.56 g/mol. Its IUPAC name is 1-chloro-3-nitrobenzene.

Molecular Properties

Compound Name1-chloro-3-nitrobenzene
PubChem CID8489
Molecular FormulaC6H4ClNO2
Molecular Weight157.56 g/mol
Exact Mass156.99
IUPAC Name1-chloro-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(Cl)c1
InChIInChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
InChIKeyKMAQZIILEGKYQZ-UHFFFAOYSA-N
XLogP2.25
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.56
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-Chloro-4-nitrobenzene
CID 7474
1-Chloro-2,4-Dinitrobenzene
CID 6
Nitrobenzene
CID 7416
2,6-Dichloro-4-nitroaniline
CID 7430
1-Chloro-2-nitrobenzene
CID 6945
1,2-Dichloro-4-nitrobenzene
CID 7443
2-Chloro-4-nitroaniline
CID 8492
4-Chloro-2-nitroaniline
CID 6979
4-Chloro-3-nitroaniline
CID 12477
2-Chloro-4-nitrotoluene
CID 8491
2,3-Dichloronitrobenzene
CID 18555
1-Chloro-2,6-dinitrobenzene
CID 11814

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-nitrobenzene?
The IUPAC name of 1-chloro-3-nitrobenzene (CID 8489) is 1-chloro-3-nitrobenzene.
What is the SMILES notation for 1-chloro-3-nitrobenzene?
The canonical SMILES for 1-chloro-3-nitrobenzene is O=[N+]([O-])c1cccc(Cl)c1.
What is the InChIKey of 1-chloro-3-nitrobenzene?
The InChIKey is KMAQZIILEGKYQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H.
What are the key properties of 1-chloro-3-nitrobenzene?
1-chloro-3-nitrobenzene has a molecular weight of 157.56 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-nitrobenzene is sourced from PubChem (CID 8489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).