1-(chloromethyl)-3-nitrobenzene

C7H6ClNO2 — CID 12078

IUPAC1-(chloromethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCl)c1
InChIInChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
InChIKeyAPGGSERFJKEWFG-UHFFFAOYSA-N
MW171.58 g/mol
LogP2.33
Rot. Bonds2

About 1-(chloromethyl)-3-nitrobenzene

1-(chloromethyl)-3-nitrobenzene (PubChem CID 12078) has the molecular formula C7H6ClNO2 and a molecular weight of 171.58 g/mol. Its IUPAC name is 1-(chloromethyl)-3-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-nitrobenzene
PubChem CID12078
Molecular FormulaC7H6ClNO2
Molecular Weight171.58 g/mol
Exact Mass171.01
IUPAC Name1-(chloromethyl)-3-nitrobenzene
SMILESO=[N+]([O-])c1cccc(CCl)c1
InChIInChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2
InChIKeyAPGGSERFJKEWFG-UHFFFAOYSA-N
XLogP2.33
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.58
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-Nitrotoluene
CID 6944
3-Nitrotoluene
CID 7422
4-Nitrotoluene
CID 7473
4-Nitrobenzyl chloride
CID 7482
2,5-Dinitrotoluene
CID 12075
4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene
CID 8462
m-(Trifluoromethyl)nitrobenzene
CID 7386
Nitro-p-xylene
CID 6974
2-Nitrobenzyl chloride
CID 11921
3-Nitrobenzonitrile
CID 12079
1,3-Dimethyl-5-nitrobenzene
CID 7426
Benzene, 1-(bromomethyl)-3-nitro-
CID 77568

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-3-nitrobenzene (CID 12078) is 1-(chloromethyl)-3-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-3-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-3-nitrobenzene is O=[N+]([O-])c1cccc(CCl)c1.
What is the InChIKey of 1-(chloromethyl)-3-nitrobenzene?
The InChIKey is APGGSERFJKEWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClNO2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5H2.
What are the key properties of 1-(chloromethyl)-3-nitrobenzene?
1-(chloromethyl)-3-nitrobenzene has a molecular weight of 171.58 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-nitrobenzene is sourced from PubChem (CID 12078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).