N-ethyl-4-nitroaniline

C8H10N2O2 — CID 19318

IUPACN-ethyl-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3
InChIKeyXBNNLAWQCMDISJ-UHFFFAOYSA-N
MW166.18 g/mol
LogP2.03
Rot. Bonds3

About N-ethyl-4-nitroaniline

N-ethyl-4-nitroaniline (PubChem CID 19318) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is N-ethyl-4-nitroaniline.

Molecular Properties

Compound NameN-ethyl-4-nitroaniline
PubChem CID19318
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC NameN-ethyl-4-nitroaniline
SMILESCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3
InChIKeyXBNNLAWQCMDISJ-UHFFFAOYSA-N
XLogP2.03
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-nitroaniline?
The IUPAC name of N-ethyl-4-nitroaniline (CID 19318) is N-ethyl-4-nitroaniline.
What is the SMILES notation for N-ethyl-4-nitroaniline?
The canonical SMILES for N-ethyl-4-nitroaniline is CCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-ethyl-4-nitroaniline?
The InChIKey is XBNNLAWQCMDISJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c1-2-9-7-3-5-8(6-4-7)10(11)12/h3-6,9H,2H2,1H3.
What are the key properties of N-ethyl-4-nitroaniline?
N-ethyl-4-nitroaniline has a molecular weight of 166.18 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-nitroaniline is sourced from PubChem (CID 19318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).