1-ethyl-2,4-dimethyl-5-nitrobenzene

C10H13NO2 — CID 20695705

IUPAC1-ethyl-2,4-dimethyl-5-nitrobenzene
SMILESCCc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C10H13NO2/c1-4-9-6-10(11(12)13)8(3)5-7(9)2/h5-6H,4H2,1-3H3
InChIKeyHHBDDCSUMXKSPZ-UHFFFAOYSA-N
MW179.22 g/mol
LogP2.77
Rot. Bonds2

About 1-ethyl-2,4-dimethyl-5-nitrobenzene

1-ethyl-2,4-dimethyl-5-nitrobenzene (PubChem CID 20695705) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-ethyl-2,4-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name1-ethyl-2,4-dimethyl-5-nitrobenzene
PubChem CID20695705
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name1-ethyl-2,4-dimethyl-5-nitrobenzene
SMILESCCc1cc([N+](=O)[O-])c(C)cc1C
InChIInChI=1S/C10H13NO2/c1-4-9-6-10(11(12)13)8(3)5-7(9)2/h5-6H,4H2,1-3H3
InChIKeyHHBDDCSUMXKSPZ-UHFFFAOYSA-N
XLogP2.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.77
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-(bromomethyl)-2,4-dimethyl-5-nitrobenzene
CID 131011181
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
(2-iodo-4-methyl-5-nitrophenyl)methanamine
CID 171018323
2-(cyanomethyl)-5-methyl-4-nitrobenzonitrile
CID 171031484
1-(2,5-dimethyl-4-nitrophenyl)-N-methoxymethanamine
CID 129053737
1,5-ditert-butyl-2-ethyl-4-nitrobenzene
CID 150690637
2-(aminomethyl)-5-methyl-4-nitrobenzonitrile
CID 171024256
6-methyl-7-nitroquinoxaline
CID 55271661
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932
(2-bromo-5-methyl-4-nitrophenyl)methanol
CID 119024875
5-methyl-2,4-dinitrobenzenethiol
CID 58962383

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4-dimethyl-5-nitrobenzene?
The IUPAC name of 1-ethyl-2,4-dimethyl-5-nitrobenzene (CID 20695705) is 1-ethyl-2,4-dimethyl-5-nitrobenzene.
What is the SMILES notation for 1-ethyl-2,4-dimethyl-5-nitrobenzene?
The canonical SMILES for 1-ethyl-2,4-dimethyl-5-nitrobenzene is CCc1cc([N+](=O)[O-])c(C)cc1C.
What is the InChIKey of 1-ethyl-2,4-dimethyl-5-nitrobenzene?
The InChIKey is HHBDDCSUMXKSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-4-9-6-10(11(12)13)8(3)5-7(9)2/h5-6H,4H2,1-3H3.
What are the key properties of 1-ethyl-2,4-dimethyl-5-nitrobenzene?
1-ethyl-2,4-dimethyl-5-nitrobenzene has a molecular weight of 179.22 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4-dimethyl-5-nitrobenzene is sourced from PubChem (CID 20695705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).