1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine

C12H16N8O2 — CID 4116677

IUPAC1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
SMILESCCN(CC)c1ccc(C=Nn2nnnc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N8O2/c1-3-18(4-2)10-6-5-9(7-11(10)20(21)22)8-14-19-12(13)15-16-17-19/h5-8H,3-4H2,1-2H3,(H2,13,15,17)
InChIKeyDQINCBBONOCVSS-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.89
Rot. Bonds6

About 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine

1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine (PubChem CID 4116677) has the molecular formula C12H16N8O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
PubChem CID4116677
Molecular FormulaC12H16N8O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine
SMILESCCN(CC)c1ccc(C=Nn2nnnc2N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N8O2/c1-3-18(4-2)10-6-5-9(7-11(10)20(21)22)8-14-19-12(13)15-16-17-19/h5-8H,3-4H2,1-2H3,(H2,13,15,17)
InChIKeyDQINCBBONOCVSS-UHFFFAOYSA-N
XLogP0.89
TPSA128.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.89
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

4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-ethoxy-6-nitrophenol
CID 135685288
1-[(E)-(4-methylphenyl)methylideneamino]tetrazol-5-amine
CID 5340519
1-[(4-propan-2-ylphenyl)methylideneamino]tetrazol-5-amine
CID 936720
2-[4-[(E)-(5-aminotetrazol-1-yl)iminomethyl]-2-methoxyphenoxy]acetamide
CID 6858847
1-[[5-(4-ethoxy-3-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23903667
1-[[5-(3-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]tetrazol-5-amine
CID 23739153
(E)-3-[4-[(2-amino-2-oxoethyl)-ethylamino]-3-nitrophenyl]prop-2-enoic acid
CID 103103312
1-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]tetrazol-5-amine
CID 5409747
N-[(Z)-[4-(diethylamino)-3-nitrophenyl]methylideneamino]-2-(1,3-dimethyl-2,6-dioxopurin-9-yl)acetamide
CID 6005882
4-[4-[[4-(diethylamino)-3-nitrophenyl]methylidene]-3-methyl-5-oxopyrazol-1-yl]benzenesulfonamide
CID 2911021
(E)-1-(4-methyl-3-nitrophenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5341225
1-[(3-phenoxyphenyl)methylideneamino]tetrazol-5-amine
CID 662960

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
The IUPAC name of 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine (CID 4116677) is 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine.
What is the SMILES notation for 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
The canonical SMILES for 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine is CCN(CC)c1ccc(C=Nn2nnnc2N)cc1[N+](=O)[O-].
What is the InChIKey of 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
The InChIKey is DQINCBBONOCVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N8O2/c1-3-18(4-2)10-6-5-9(7-11(10)20(21)22)8-14-19-12(13)15-16-17-19/h5-8H,3-4H2,1-2H3,(H2,13,15,17).
What are the key properties of 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine?
1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine has a molecular weight of 304.31 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(diethylamino)-3-nitrophenyl]methylideneamino]tetrazol-5-amine is sourced from PubChem (CID 4116677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).