4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine

C18H14N4O4 — CID 176657563

IUPAC4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1N(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O4/c19-17-12-16(22(25)26)10-11-18(17)20(13-4-2-1-3-5-13)14-6-8-15(9-7-14)21(23)24/h1-12H,19H2
InChIKeyLINIZSABOGVAKW-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.55
Rot. Bonds5

About 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine

4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine (PubChem CID 176657563) has the molecular formula C18H14N4O4 and a molecular weight of 350.33 g/mol. Its IUPAC name is 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
PubChem CID176657563
Molecular FormulaC18H14N4O4
Molecular Weight350.33 g/mol
Exact Mass350.10
IUPAC Name4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1N(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H14N4O4/c19-17-12-16(22(25)26)10-11-18(17)20(13-4-2-1-3-5-13)14-6-8-15(9-7-14)21(23)24/h1-12H,19H2
InChIKeyLINIZSABOGVAKW-UHFFFAOYSA-N
XLogP4.55
TPSA115.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.55
H-Bond Donors ≤ 51
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

N-(4-nitrophenyl)-N-phenylpyren-1-amine
CID 139261293
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
2-(N-(4-ethylphenyl)anilino)-5-nitrobenzoic acid
CID 174453644
1-N-methyl-1-N-(2-methylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507646
2,5-dimethyl-1-N,1-N,4-N,4-N-tetrakis(4-nitrophenyl)benzene-1,4-diamine
CID 89352542
N-methyl-4-nitro-N-phenylaniline
CID 11287619
7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 101481750
benzene;iron;nitrobenzene
CID 174446919
4-[3-(4-nitrophenyl)phenyl]-N,N-bis[4-[3-(4-nitrophenyl)phenyl]phenyl]aniline
CID 59757686
aniline;2-methyl-5-nitroaniline
CID 154966094
N-(4-nitrophenyl)-4-[4-[4-(N-(4-nitrophenyl)anilino)phenyl]-2,1,3-benzothiadiazol-7-yl]-N-phenylaniline
CID 177492463
2-chloro-1-(4-nitrophenyl)-1-phenylhydrazine
CID 88837156

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine?
The IUPAC name of 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine (CID 176657563) is 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1N(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine?
The InChIKey is LINIZSABOGVAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4/c19-17-12-16(22(25)26)10-11-18(17)20(13-4-2-1-3-5-13)14-6-8-15(9-7-14)21(23)24/h1-12H,19H2.
What are the key properties of 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine?
4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine has a molecular weight of 350.33 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-N-(4-nitrophenyl)-1-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 176657563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).