N-ethyl-2-methyl-3-nitroaniline

C9H12N2O2 — CID 43425875

IUPACN-ethyl-2-methyl-3-nitroaniline
SMILESCCNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H12N2O2/c1-3-10-8-5-4-6-9(7(8)2)11(12)13/h4-6,10H,3H2,1-2H3
InChIKeyXFDKEOILEQIBKF-UHFFFAOYSA-N
MW180.21 g/mol
LogP2.34
Rot. Bonds3

About N-ethyl-2-methyl-3-nitroaniline

N-ethyl-2-methyl-3-nitroaniline (PubChem CID 43425875) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N-ethyl-2-methyl-3-nitroaniline.

Molecular Properties

Compound NameN-ethyl-2-methyl-3-nitroaniline
PubChem CID43425875
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN-ethyl-2-methyl-3-nitroaniline
SMILESCCNc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C9H12N2O2/c1-3-10-8-5-4-6-9(7(8)2)11(12)13/h4-6,10H,3H2,1-2H3
InChIKeyXFDKEOILEQIBKF-UHFFFAOYSA-N
XLogP2.34
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 52.34
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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Related Compounds

2-methyl-3-nitro-N-octylaniline
CID 43719582
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
1-cyclopropyl-N'-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 113282245
N-(2-ethylphenyl)-2-(2-methyl-3-nitroanilino)acetamide
CID 26525537
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
2-methyl-N-[(5-methylfuran-2-yl)methyl]-3-nitroaniline
CID 43719615
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
2-methyl-N-(3-methylsulfonylpropyl)-3-nitroaniline
CID 55147758
3-[(2-methyl-3-nitroanilino)methyl]pentanoic acid
CID 81066594
N,N-dimethyl-3-(2-methyl-3-nitroanilino)propanamide
CID 63076224

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-3-nitroaniline?
The IUPAC name of N-ethyl-2-methyl-3-nitroaniline (CID 43425875) is N-ethyl-2-methyl-3-nitroaniline.
What is the SMILES notation for N-ethyl-2-methyl-3-nitroaniline?
The canonical SMILES for N-ethyl-2-methyl-3-nitroaniline is CCNc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-ethyl-2-methyl-3-nitroaniline?
The InChIKey is XFDKEOILEQIBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-10-8-5-4-6-9(7(8)2)11(12)13/h4-6,10H,3H2,1-2H3.
What are the key properties of N-ethyl-2-methyl-3-nitroaniline?
N-ethyl-2-methyl-3-nitroaniline has a molecular weight of 180.21 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-3-nitroaniline is sourced from PubChem (CID 43425875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).