2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole

C17H18N4O4 — CID 157280625

IUPAC2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole
SMILESCc1cc(N)c(C)c([N+](=O)[O-])c1.Cc1cc([N+](=O)[O-])c2cc[nH]c2c1
InChIInChI=1S/C9H8N2O2.C8H10N2O2/c1-6-4-8-7(2-3-10-8)9(5-6)11(12)13;1-5-3-7(9)6(2)8(4-5)10(11)12/h2-5,10H,1H3;3-4H,9H2,1-2H3
InChIKeyAZPUNPVZRCFONW-UHFFFAOYSA-N
MW342.36 g/mol
LogP4.18
Rot. Bonds2

About 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole

2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole (PubChem CID 157280625) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole.

Molecular Properties

Compound Name2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole
PubChem CID157280625
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole
SMILESCc1cc(N)c(C)c([N+](=O)[O-])c1.Cc1cc([N+](=O)[O-])c2cc[nH]c2c1
InChIInChI=1S/C9H8N2O2.C8H10N2O2/c1-6-4-8-7(2-3-10-8)9(5-6)11(12)13;1-5-3-7(9)6(2)8(4-5)10(11)12/h2-5,10H,1H3;3-4H,9H2,1-2H3
InChIKeyAZPUNPVZRCFONW-UHFFFAOYSA-N
XLogP4.18
TPSA128.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

4-bromo-6-fluoro-1H-indole;1-bromo-5-fluoro-2-methyl-3-nitrobenzene
CID 68879810
7-nitro-1H-indol-4-amine
CID 83816689
6-methyl-4-nitro-1H-benzimidazole
CID 46707907
2-(2,4-dimethyl-6-nitrophenyl)-3,5-dimethylaniline
CID 71332541
3-nitro-1H-indol-6-amine
CID 90920092
4-methyl-3,5-dinitroaniline
CID 29574
2,4-dimethoxy-3-methyl-5-nitroaniline
CID 974774
7-methyl-4-nitro-1H-indole
CID 21218311
2,5-dimethyl-3-nitrobenzamide
CID 119008464
5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine
CID 147431083
6-chloro-4-(2-nitrophenyl)-1H-indole
CID 90257503
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole?
The IUPAC name of 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole (CID 157280625) is 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole.
What is the SMILES notation for 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole?
The canonical SMILES for 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole is Cc1cc(N)c(C)c([N+](=O)[O-])c1.Cc1cc([N+](=O)[O-])c2cc[nH]c2c1.
What is the InChIKey of 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole?
The InChIKey is AZPUNPVZRCFONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2.C8H10N2O2/c1-6-4-8-7(2-3-10-8)9(5-6)11(12)13;1-5-3-7(9)6(2)8(4-5)10(11)12/h2-5,10H,1H3;3-4H,9H2,1-2H3.
What are the key properties of 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole?
2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole has a molecular weight of 342.36 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-nitroaniline;6-methyl-4-nitro-1H-indole is sourced from PubChem (CID 157280625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).