1-(dichloromethyl)-3-methyl-2-nitrobenzene

C16H14Cl4N2O4 — CID 174988309

IUPAC1-(dichloromethyl)-3-methyl-2-nitrobenzene
SMILESCc1cccc(C(Cl)Cl)c1[N+](=O)[O-].Cc1cccc(C(Cl)Cl)c1[N+](=O)[O-]
InChIInChI=1S/2C8H7Cl2NO2/c2*1-5-3-2-4-6(8(9)10)7(5)11(12)13/h2*2-4,8H,1H3
InChIKeyLXYOWMYRZNSAPH-UHFFFAOYSA-N
MW440.11 g/mol
LogP6.76
Rot. Bonds4

About 1-(dichloromethyl)-3-methyl-2-nitrobenzene

1-(dichloromethyl)-3-methyl-2-nitrobenzene (PubChem CID 174988309) has the molecular formula C16H14Cl4N2O4 and a molecular weight of 440.11 g/mol. Its IUPAC name is 1-(dichloromethyl)-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(dichloromethyl)-3-methyl-2-nitrobenzene
PubChem CID174988309
Molecular FormulaC16H14Cl4N2O4
Molecular Weight440.11 g/mol
Exact Mass437.97
IUPAC Name1-(dichloromethyl)-3-methyl-2-nitrobenzene
SMILESCc1cccc(C(Cl)Cl)c1[N+](=O)[O-].Cc1cccc(C(Cl)Cl)c1[N+](=O)[O-]
InChIInChI=1S/2C8H7Cl2NO2/c2*1-5-3-2-4-6(8(9)10)7(5)11(12)13/h2*2-4,8H,1H3
InChIKeyLXYOWMYRZNSAPH-UHFFFAOYSA-N
XLogP6.76
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.11
LogP ≤ 56.76
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

2,3-dihydroxy-3-(3-methyl-2-nitrophenyl)propanamide
CID 171868640
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
3-(methylamino)-1-(3-methyl-2-nitrophenyl)propane-1,2-diol
CID 171858418
1-(3-methyl-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874569
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
(3-methyl-2-nitrophenyl) ethanesulfonate
CID 117063880
silver 3-methyl-2-nitrobenzoate
CID 162078770
N-(2-chloro-3-methylbutyl)-3-methyl-2-nitrobenzamide
CID 113492952
1-[2-(3-methyl-2-nitrophenoxy)phenyl]propan-1-amine
CID 115995653
2-chloro-4-methyl-3-nitrobenzenesulfonyl chloride
CID 13307118

Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethyl)-3-methyl-2-nitrobenzene?
The IUPAC name of 1-(dichloromethyl)-3-methyl-2-nitrobenzene (CID 174988309) is 1-(dichloromethyl)-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(dichloromethyl)-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-(dichloromethyl)-3-methyl-2-nitrobenzene is Cc1cccc(C(Cl)Cl)c1[N+](=O)[O-].Cc1cccc(C(Cl)Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-(dichloromethyl)-3-methyl-2-nitrobenzene?
The InChIKey is LXYOWMYRZNSAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H7Cl2NO2/c2*1-5-3-2-4-6(8(9)10)7(5)11(12)13/h2*2-4,8H,1H3.
What are the key properties of 1-(dichloromethyl)-3-methyl-2-nitrobenzene?
1-(dichloromethyl)-3-methyl-2-nitrobenzene has a molecular weight of 440.11 g/mol, XLogP of 6.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-3-methyl-2-nitrobenzene is sourced from PubChem (CID 174988309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).