5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine

C11H8N6O4 — CID 171665795

IUPAC5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NN=Cc2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C11H8N6O4/c18-16(19)9-3-1-2-8(4-9)5-14-15-11-12-6-10(7-13-11)17(20)21/h1-7H,(H,12,13,15)
InChIKeyPHIQPCPGQCRCRE-UHFFFAOYSA-N
MW288.22 g/mol
LogP1.74
Rot. Bonds5

About 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine

5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine (PubChem CID 171665795) has the molecular formula C11H8N6O4 and a molecular weight of 288.22 g/mol. Its IUPAC name is 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
PubChem CID171665795
Molecular FormulaC11H8N6O4
Molecular Weight288.22 g/mol
Exact Mass288.06
IUPAC Name5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
SMILESO=[N+]([O-])c1cnc(NN=Cc2cccc([N+](=O)[O-])c2)nc1
InChIInChI=1S/C11H8N6O4/c18-16(19)9-3-1-2-8(4-9)5-14-15-11-12-6-10(7-13-11)17(20)21/h1-7H,(H,12,13,15)
InChIKeyPHIQPCPGQCRCRE-UHFFFAOYSA-N
XLogP1.74
TPSA136.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 51.74
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

3,4-dichloro-N-[(3-nitrophenyl)methylideneamino]aniline
CID 78596754
3-chloro-N-[(Z)-(3-nitrophenyl)methylideneamino]aniline
CID 9076615
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
N-[(E)-(3-nitrophenyl)methylideneamino]-4H-pyrazol-4-amine
CID 21234803
2,6-dibromo-4-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]phenol
CID 21204190
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[(Z)-(3-nitrophenyl)methylideneamino]-1,3-benzoxazol-2-amine
CID 122707156
[(3-nitrophenyl)methylideneamino]carbamodithioic acid
CID 1275156
6-methyl-3-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135454374
N-[(Z)-(3-nitrophenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 5398288
4,5-dimethyl-2-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]-1H-pyrimidin-6-one
CID 136787941

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine?
The IUPAC name of 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine (CID 171665795) is 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine.
What is the SMILES notation for 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine?
The canonical SMILES for 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine is O=[N+]([O-])c1cnc(NN=Cc2cccc([N+](=O)[O-])c2)nc1.
What is the InChIKey of 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine?
The InChIKey is PHIQPCPGQCRCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N6O4/c18-16(19)9-3-1-2-8(4-9)5-14-15-11-12-6-10(7-13-11)17(20)21/h1-7H,(H,12,13,15).
What are the key properties of 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine?
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine has a molecular weight of 288.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine is sourced from PubChem (CID 171665795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).