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

C14H13N7O4 — CID 23903667

IUPAC1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCCOc1ccc(-c2ccc(C=Nn3nnnc3N)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N7O4/c1-2-24-13-5-3-9(7-11(13)21(22)23)12-6-4-10(25-12)8-16-20-14(15)17-18-19-20/h3-8H,2H2,1H3,(H2,15,17,19)
InChIKeyDUOOGGLVDRMXBH-UHFFFAOYSA-N
MW343.30 g/mol
LogP1.70
Rot. Bonds6

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

1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (PubChem CID 23903667) has the molecular formula C14H13N7O4 and a molecular weight of 343.30 g/mol. Its IUPAC name is 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
PubChem CID23903667
Molecular FormulaC14H13N7O4
Molecular Weight343.30 g/mol
Exact Mass343.10
IUPAC Name1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
SMILESCCOc1ccc(-c2ccc(C=Nn3nnnc3N)o2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13N7O4/c1-2-24-13-5-3-9(7-11(13)21(22)23)12-6-4-10(25-12)8-16-20-14(15)17-18-19-20/h3-8H,2H2,1H3,(H2,15,17,19)
InChIKeyDUOOGGLVDRMXBH-UHFFFAOYSA-N
XLogP1.70
TPSA147.49 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23739153
1-[(E)-[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5341841
4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxy-6-nitrophenol
CID 135685288
prop-2-enyl 5-[5-[(E)-(5-aminotetrazol-1-yl)iminomethyl]furan-2-yl]-2-chlorobenzoate
CID 53206460
2-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylidene]-1-benzothiophen-3-one
CID 75575234
1-[(5-methylfuran-2-yl)methylideneamino]tetrazol-5-amine
CID 662413
ethyl (E)-3-[5-(4-methoxy-3-nitrophenyl)furan-2-yl]prop-2-enoate
CID 91675688
1-[(Z)-[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 5392571
1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
CID 4116677
(Z)-1-[5-(4-fluoro-3-nitrophenyl)furan-2-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 6058525
[3-(4-ethoxy-3-nitrophenyl)-1-methylpyrazol-5-yl]methanamine
CID 84761551
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine (CID 23903667) is 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is CCOc1ccc(-c2ccc(C=Nn3nnnc3N)o2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
The InChIKey is DUOOGGLVDRMXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N7O4/c1-2-24-13-5-3-9(7-11(13)21(22)23)12-6-4-10(25-12)8-16-20-14(15)17-18-19-20/h3-8H,2H2,1H3,(H2,15,17,19).
What are the key properties of 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine?
1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine has a molecular weight of 343.30 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 23903667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).