4-(4-amino-3-nitrophenyl)-2-nitroaniline

C12H10N4O4 — CID 3106720

IUPAC4-(4-amino-3-nitrophenyl)-2-nitroaniline
SMILESNc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2
InChIKeyOCEINMLGYDSKFW-UHFFFAOYSA-N
MW274.24 g/mol
LogP2.33
Rot. Bonds3

About 4-(4-amino-3-nitrophenyl)-2-nitroaniline

4-(4-amino-3-nitrophenyl)-2-nitroaniline (PubChem CID 3106720) has the molecular formula C12H10N4O4 and a molecular weight of 274.24 g/mol. Its IUPAC name is 4-(4-amino-3-nitrophenyl)-2-nitroaniline.

Molecular Properties

Compound Name4-(4-amino-3-nitrophenyl)-2-nitroaniline
PubChem CID3106720
Molecular FormulaC12H10N4O4
Molecular Weight274.24 g/mol
Exact Mass274.07
IUPAC Name4-(4-amino-3-nitrophenyl)-2-nitroaniline
SMILESNc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2
InChIKeyOCEINMLGYDSKFW-UHFFFAOYSA-N
XLogP2.33
TPSA138.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.24
LogP ≤ 52.33
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'}

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Related Compounds

4-(4-chlorophenyl)-2-nitroaniline
CID 10776983
4-(4-amino-3-nitrophenyl)-2-nitrophenol
CID 91740397
4-(4-methyl-3-nitrophenyl)benzene-1,2-diamine
CID 154095344
4-amino-3-nitrobenzenethiol
CID 11423822
4-chloro-2-nitroaniline
CID 6979
4-(1,3-benzothiazol-5-yl)-2-nitroaniline
CID 59282877
2,4-dinitroaniline;sulfuric acid
CID 174852217
4-(1-methylpyrazol-3-yl)-2-nitroaniline
CID 129245750
4-(2,4-difluorophenyl)-2-nitroaniline
CID 175739959
4-(5-methyl-1H-1,2,4-triazol-3-yl)-2-nitroaniline
CID 61278118
pentakis(4-amino-3-nitrobenzenethiol);pentahydrofluoride
CID 173288594
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-nitrophenyl)-2-nitroaniline?
The IUPAC name of 4-(4-amino-3-nitrophenyl)-2-nitroaniline (CID 3106720) is 4-(4-amino-3-nitrophenyl)-2-nitroaniline.
What is the SMILES notation for 4-(4-amino-3-nitrophenyl)-2-nitroaniline?
The canonical SMILES for 4-(4-amino-3-nitrophenyl)-2-nitroaniline is Nc1ccc(-c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-amino-3-nitrophenyl)-2-nitroaniline?
The InChIKey is OCEINMLGYDSKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O4/c13-9-3-1-7(5-11(9)15(17)18)8-2-4-10(14)12(6-8)16(19)20/h1-6H,13-14H2.
What are the key properties of 4-(4-amino-3-nitrophenyl)-2-nitroaniline?
4-(4-amino-3-nitrophenyl)-2-nitroaniline has a molecular weight of 274.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-nitrophenyl)-2-nitroaniline is sourced from PubChem (CID 3106720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).