N-(3-methylphenyl)-2,4-dinitroaniline

C13H11N3O4 — CID 13759

IUPACN-(3-methylphenyl)-2,4-dinitroaniline
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4/c1-9-3-2-4-10(7-9)14-12-6-5-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3
InChIKeyPKFVVWUEBWQRKF-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.56
Rot. Bonds4

About N-(3-methylphenyl)-2,4-dinitroaniline

N-(3-methylphenyl)-2,4-dinitroaniline (PubChem CID 13759) has the molecular formula C13H11N3O4 and a molecular weight of 273.25 g/mol. Its IUPAC name is N-(3-methylphenyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(3-methylphenyl)-2,4-dinitroaniline
PubChem CID13759
Molecular FormulaC13H11N3O4
Molecular Weight273.25 g/mol
Exact Mass273.07
IUPAC NameN-(3-methylphenyl)-2,4-dinitroaniline
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O4/c1-9-3-2-4-10(7-9)14-12-6-5-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3
InChIKeyPKFVVWUEBWQRKF-UHFFFAOYSA-N
XLogP3.56
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Dipicrylamine
CID 8576
Benzenamine, 2,4-dinitro-N-phenyl-
CID 13748
1,4-Benzenediamine, N1-(2,4-dinitrophenyl)-
CID 4267574
Epicept NP-1
CID 5276854
1,2-Benzenediamine, 3-nitro-N2-propyl-5-(trifluoromethyl)-
CID 3091255
Benzenamine, 2,6-dinitro-N-propyl-4-(trifluoromethyl)-
CID 16379
4-Amino-2-nitrodiphenylamine
CID 5464602
N,N'-Bis(2,4-dinitrophenyl)ethylenediamine
CID 99481
2-Nitro-N-(2-nitrophenyl)aniline
CID 87533
N-ethyl-2,4-dinitroaniline
CID 77454
1,2-Phenylenediamine, 4-nitro-N1-phenyl-
CID 3750424
2,4-Dinitro-4'-methyldiphenylamine
CID 256356

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-2,4-dinitroaniline?
The IUPAC name of N-(3-methylphenyl)-2,4-dinitroaniline (CID 13759) is N-(3-methylphenyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(3-methylphenyl)-2,4-dinitroaniline?
The canonical SMILES for N-(3-methylphenyl)-2,4-dinitroaniline is Cc1cccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1.
What is the InChIKey of N-(3-methylphenyl)-2,4-dinitroaniline?
The InChIKey is PKFVVWUEBWQRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4/c1-9-3-2-4-10(7-9)14-12-6-5-11(15(17)18)8-13(12)16(19)20/h2-8,14H,1H3.
What are the key properties of N-(3-methylphenyl)-2,4-dinitroaniline?
N-(3-methylphenyl)-2,4-dinitroaniline has a molecular weight of 273.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-2,4-dinitroaniline is sourced from PubChem (CID 13759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).