1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine

C13H11N7O3 — CID 23739153

IUPAC1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCc1cc(-c2ccc(C=Nn3nnnc3N)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N7O3/c1-8-6-9(2-4-11(8)20(21)22)12-5-3-10(23-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18)
InChIKeyMYBOJVLKHPMAHH-UHFFFAOYSA-N
MW313.28 g/mol
LogP1.61
Rot. Bonds4

About 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine

1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (PubChem CID 23739153) has the molecular formula C13H11N7O3 and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
PubChem CID23739153
Molecular FormulaC13H11N7O3
Molecular Weight313.28 g/mol
Exact Mass313.09
IUPAC Name1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCc1cc(-c2ccc(C=Nn3nnnc3N)o2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H11N7O3/c1-8-6-9(2-4-11(8)20(21)22)12-5-3-10(23-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18)
InChIKeyMYBOJVLKHPMAHH-UHFFFAOYSA-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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Related Compounds

1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23903667
1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5341841
1-[(5-methylfuran-2-yl)methylideneamino]tetrazol-5-amine
CID 662413
prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
CID 53206460
1-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5392571
(2E)-2-[(Z)-[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
CID 135582314
(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6058525
1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
CID 4116677
6-[(E)-2-[5-(3-methyl-4-nitrophenyl)furan-2-yl]ethenyl]-5-nitro-1H-pyrimidine-2,4-dione
CID 6148327
5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4056782
2-[(5Z)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262924
2-[(5E)-5-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 2262922

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (CID 23739153) is 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is Cc1cc(-c2ccc(C=Nn3nnnc3N)o2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The InChIKey is MYBOJVLKHPMAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O3/c1-8-6-9(2-4-11(8)20(21)22)12-5-3-10(23-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18).
What are the key properties of 1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
1-[[5-(3-methyl-4-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-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 23739153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).