ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline

C17H20N4O6 — CID 87985494

IUPACethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
SMILESCCOC(=O)Nc1ccc(C)cc1[N+](=O)[O-].Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4.C7H8N2O2/c1-3-16-10(13)11-8-5-4-7(2)6-9(8)12(14)15;1-5-2-3-6(8)7(4-5)9(10)11/h4-6H,3H2,1-2H3,(H,11,13);2-4H,8H2,1H3
InChIKeyIGPSBDZDMQNWDF-UHFFFAOYSA-N
MW376.37 g/mol
LogP3.96
Rot. Bonds4

About ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline

ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline (PubChem CID 87985494) has the molecular formula C17H20N4O6 and a molecular weight of 376.37 g/mol. Its IUPAC name is ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline.

Molecular Properties

Compound Nameethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
PubChem CID87985494
Molecular FormulaC17H20N4O6
Molecular Weight376.37 g/mol
Exact Mass376.14
IUPAC Nameethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
SMILESCCOC(=O)Nc1ccc(C)cc1[N+](=O)[O-].Cc1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C10H12N2O4.C7H8N2O2/c1-3-16-10(13)11-8-5-4-7(2)6-9(8)12(14)15;1-5-2-3-6(8)7(4-5)9(10)11/h4-6H,3H2,1-2H3,(H,11,13);2-4H,8H2,1H3
InChIKeyIGPSBDZDMQNWDF-UHFFFAOYSA-N
XLogP3.96
TPSA150.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
ethyl N-[4-(ethylamino)-2-nitrophenyl]carbamate
CID 144511742
ethyl N-[4-(4-fluoro-N-methylanilino)-2-nitrophenyl]carbamate
CID 90017833
2-aminoethanol;4-methyl-2-nitroaniline
CID 22061887
ethyl 3-(4-methyl-2-nitroanilino)propanoate
CID 22405287
N-(4-methyl-2-nitrophenyl)-2-propan-2-yloxyacetamide
CID 112604437
2-bromo-N-(4-methyl-2-nitrophenyl)acetamide
CID 3415346
2-(methylamino)-N-(4-methyl-2-nitrophenyl)acetamide
CID 43218210
N,N'-bis(4-methyl-2-nitrophenyl)pentanediamide
CID 4123173
[(E)-3-phenylprop-2-enyl] N-(4-methyl-2-nitrophenyl)carbamate
CID 6185348
ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
CID 169333360
[(E)-[(2Z)-2-[(4-methyl-2-nitrophenyl)carbamoyloxyimino]ethylidene]amino] N-(4-methyl-2-nitrophenyl)carbamate
CID 51064197

Frequently Asked Questions

What is the IUPAC name of ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline?
The IUPAC name of ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline (CID 87985494) is ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline.
What is the SMILES notation for ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline?
The canonical SMILES for ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline is CCOC(=O)Nc1ccc(C)cc1[N+](=O)[O-].Cc1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline?
The InChIKey is IGPSBDZDMQNWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4.C7H8N2O2/c1-3-16-10(13)11-8-5-4-7(2)6-9(8)12(14)15;1-5-2-3-6(8)7(4-5)9(10)11/h4-6H,3H2,1-2H3,(H,11,13);2-4H,8H2,1H3.
What are the key properties of ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline?
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline has a molecular weight of 376.37 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline is sourced from PubChem (CID 87985494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).