5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline

C13H12N4O4 — CID 19107234

IUPAC5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
SMILESNc1cc(Cc2ccc([N+](=O)[O-])c(N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4/c14-10-6-8(1-3-12(10)16(18)19)5-9-2-4-13(17(20)21)11(15)7-9/h1-4,6-7H,5,14-15H2
InChIKeyAGPAZGWTJRBDTQ-UHFFFAOYSA-N
MW288.26 g/mol
LogP2.26
Rot. Bonds4

About 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline

5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline (PubChem CID 19107234) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
PubChem CID19107234
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
SMILESNc1cc(Cc2ccc([N+](=O)[O-])c(N)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H12N4O4/c14-10-6-8(1-3-12(10)16(18)19)5-9-2-4-13(17(20)21)11(15)7-9/h1-4,6-7H,5,14-15H2
InChIKeyAGPAZGWTJRBDTQ-UHFFFAOYSA-N
XLogP2.26
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[(3-amino-4-nitrophenyl)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

5-benzyl-2-nitroaniline
CID 166873369
5-(bromomethyl)-2-nitroaniline
CID 91281437
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
2-[(3-amino-4-nitrophenyl)methylamino]ethanol
CID 135197451
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
CID 107756546
5-[(5-bromo-2,3-difluorophenoxy)methyl]-2-nitroaniline
CID 107100997
2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
CID 82959498
5-bromo-2-nitroaniline;methane
CID 139511978
5-[(3-carboxy-4-nitrophenyl)methyl]-2-nitrobenzoic acid
CID 177311055
5-[2-[(2-methylpropan-2-yl)oxy]ethoxymethyl]-2-nitroaniline
CID 112589487

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline?
The IUPAC name of 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline (CID 19107234) is 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline?
The canonical SMILES for 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline is Nc1cc(Cc2ccc([N+](=O)[O-])c(N)c2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline?
The InChIKey is AGPAZGWTJRBDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c14-10-6-8(1-3-12(10)16(18)19)5-9-2-4-13(17(20)21)11(15)7-9/h1-4,6-7H,5,14-15H2.
What are the key properties of 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline?
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline has a molecular weight of 288.26 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 19107234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).