4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine

C16H12N6O4 — CID 23768461

IUPAC4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cn1N=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O4/c17-16-19-15(12-4-2-6-14(8-12)22(25)26)10-20(16)18-9-11-3-1-5-13(7-11)21(23)24/h1-10H,(H2,17,19)
InChIKeyQAUMTEWVZMPZTP-UHFFFAOYSA-N
MW352.31 g/mol
LogP2.83
Rot. Bonds5

About 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine

4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine (PubChem CID 23768461) has the molecular formula C16H12N6O4 and a molecular weight of 352.31 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine
PubChem CID23768461
Molecular FormulaC16H12N6O4
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine
SMILESNc1nc(-c2cccc([N+](=O)[O-])c2)cn1N=Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H12N6O4/c17-16-19-15(12-4-2-6-14(8-12)22(25)26)10-20(16)18-9-11-3-1-5-13(7-11)21(23)24/h1-10H,(H2,17,19)
InChIKeyQAUMTEWVZMPZTP-UHFFFAOYSA-N
XLogP2.83
TPSA142.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

1-[(2,4-dichlorophenyl)methylideneamino]-4-(3-nitrophenyl)imidazol-2-amine
CID 23794709
4-[[2-amino-4-(3-nitrophenyl)imidazol-1-yl]iminomethyl]-2-bromo-6-methoxyphenol
CID 135839048
4-bromo-2-[[1-[(Z)-(3-nitrophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]phenol
CID 136904755
2,4-dibromo-6-[[1-[(Z)-(3-nitrophenyl)methylideneamino]-4-phenylimidazol-2-yl]iminomethyl]phenol
CID 136861896
N-(3-imidazo[1,2-a]pyridin-2-ylphenyl)-1-(3-nitrophenyl)methanimine
CID 830448
4-[(E)-(3-nitrophenyl)methylideneamino]-3-pyridin-3-yl-1H-1,2,4-triazole-5-thione
CID 6858871
5-[(E)-(3-nitrophenyl)methylideneamino]-1,3,4-thiadiazol-2-amine
CID 117059660
1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine
CID 5341214
8-methyl-2-(3-nitrophenyl)imidazo[1,2-a]pyridine-6-carbaldehyde
CID 83966609
3-(4-methoxyphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6893679
3-(4-tert-butylphenyl)-4-[(E)-(3-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6887103
CID 175409039
CID 175409039

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine?
The IUPAC name of 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine (CID 23768461) is 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine?
The canonical SMILES for 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine is Nc1nc(-c2cccc([N+](=O)[O-])c2)cn1N=Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine?
The InChIKey is QAUMTEWVZMPZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O4/c17-16-19-15(12-4-2-6-14(8-12)22(25)26)10-20(16)18-9-11-3-1-5-13(7-11)21(23)24/h1-10H,(H2,17,19).
What are the key properties of 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine?
4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine has a molecular weight of 352.31 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine is sourced from PubChem (CID 23768461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).