1-ethyl-3-(nitromethyl)benzene

C9H11NO2 — CID 86278074

IUPAC1-ethyl-3-(nitromethyl)benzene
SMILESCCc1cccc(C[N+](=O)[O-])c1
InChIInChI=1S/C9H11NO2/c1-2-8-4-3-5-9(6-8)7-10(11)12/h3-6H,2,7H2,1H3
InChIKeyYIQQCAMYSZUYHO-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.03
Rot. Bonds3

About 1-ethyl-3-(nitromethyl)benzene

1-ethyl-3-(nitromethyl)benzene (PubChem CID 86278074) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 1-ethyl-3-(nitromethyl)benzene.

Molecular Properties

Compound Name1-ethyl-3-(nitromethyl)benzene
PubChem CID86278074
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name1-ethyl-3-(nitromethyl)benzene
SMILESCCc1cccc(C[N+](=O)[O-])c1
InChIInChI=1S/C9H11NO2/c1-2-8-4-3-5-9(6-8)7-10(11)12/h3-6H,2,7H2,1H3
InChIKeyYIQQCAMYSZUYHO-UHFFFAOYSA-N
XLogP2.03
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.03
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

[3-(nitromethyl)phenyl]methanamine
CID 23338232
methanol;nitromethylbenzene
CID 175133147
1,1-dinitroethane;nitromethylbenzene
CID 88650316
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
1-nitro-3,5-bis(nitromethyl)benzene
CID 20531408
1-methyl-2-nitro-4-(nitromethyl)benzene
CID 14871716
3-(nitromethyl)-N-phenylbenzenesulfonamide
CID 150680558
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-ethyl-3-(methoxymethyl)benzene
CID 54065687
1,3-diethylbenzene;1,4-diethylbenzene;methane;1,4-xylene
CID 158740154
1-fluoro-3-methoxy-2-[3-(nitromethyl)phenoxy]benzene
CID 87230289
ethenone;(3-ethylphenyl)methanamine
CID 177135732

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(nitromethyl)benzene?
The IUPAC name of 1-ethyl-3-(nitromethyl)benzene (CID 86278074) is 1-ethyl-3-(nitromethyl)benzene.
What is the SMILES notation for 1-ethyl-3-(nitromethyl)benzene?
The canonical SMILES for 1-ethyl-3-(nitromethyl)benzene is CCc1cccc(C[N+](=O)[O-])c1.
What is the InChIKey of 1-ethyl-3-(nitromethyl)benzene?
The InChIKey is YIQQCAMYSZUYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-2-8-4-3-5-9(6-8)7-10(11)12/h3-6H,2,7H2,1H3.
What are the key properties of 1-ethyl-3-(nitromethyl)benzene?
1-ethyl-3-(nitromethyl)benzene has a molecular weight of 165.19 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(nitromethyl)benzene is sourced from PubChem (CID 86278074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).