1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine

C13H11N7O3 — CID 5408689

IUPAC1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\n2nnnc2N)o1
InChIInChI=1S/C13H11N7O3/c1-8-2-3-9(20(21)22)6-11(8)12-5-4-10(23-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18)/b15-7-
InChIKeyCEVMYQYFWPWJJF-CHHVJCJISA-N
MW313.28 g/mol
LogP1.61
Rot. Bonds4

About 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine

1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (PubChem CID 5408689) has the molecular formula C13H11N7O3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
PubChem CID5408689
Molecular FormulaC13H11N7O3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\n2nnnc2N)o1
InChIInChI=1S/C13H11N7O3/c1-8-2-3-9(20(21)22)6-11(8)12-5-4-10(23-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18)/b15-7-
InChIKeyCEVMYQYFWPWJJF-CHHVJCJISA-N
XLogP1.61
TPSA138.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (CID 5408689) is 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N\n2nnnc2N)o1.
What is the InChIKey of 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The InChIKey is CEVMYQYFWPWJJF-CHHVJCJISA-N. The full InChI is InChI=1S/C13H11N7O3/c1-8-2-3-9(20(21)22)6-11(8)12-5-4-10(23-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18)/b15-7-.
What are the key properties of 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine has a molecular weight of 313.28 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 5408689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).