1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine

C10H9N7O2 — CID 5341214

IUPAC1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine
SMILESNc1nnnn1/N=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N7O2/c11-10-13-14-15-16(10)12-6-2-4-8-3-1-5-9(7-8)17(18)19/h1-7H,(H2,11,13,15)/b4-2+,12-6+
InChIKeyVFZBLCSLDGVQJK-MMVJQRGCSA-N
MW259.23 g/mol
LogP0.71
Rot. Bonds4

About 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine

1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine (PubChem CID 5341214) has the molecular formula C10H9N7O2 and a molecular weight of 259.23 g/mol. Its IUPAC name is 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine.

Molecular Properties

Compound Name1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine
PubChem CID5341214
Molecular FormulaC10H9N7O2
Molecular Weight259.23 g/mol
Exact Mass259.08
IUPAC Name1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine
SMILESNc1nnnn1/N=C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9N7O2/c11-10-13-14-15-16(10)12-6-2-4-8-3-1-5-9(7-8)17(18)19/h1-7H,(H2,11,13,15)/b4-2+,12-6+
InChIKeyVFZBLCSLDGVQJK-MMVJQRGCSA-N
XLogP0.71
TPSA125.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 50.71
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

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CID 622998
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CID 117059660
3-[(Z)-2-(3-nitrophenyl)ethenyl]aniline
CID 92527304
1-[(3-nitrophenyl)methyl]tetrazol-5-amine
CID 777340
3-(3-nitrophenyl)prop-2-enamide
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4-(3-nitrophenyl)-1-[(3-nitrophenyl)methylideneamino]imidazol-2-amine
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(E)-3-(3-nitrophenyl)prop-2-en-1-amine
CID 19966844
N-(diaminomethylidene)-3-(3-nitrophenyl)prop-2-enamide
CID 69437134
N-[3-(3-nitrophenyl)prop-2-enylideneamino]-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 3097051
3-[(1E,3E)-4-(3-nitrophenyl)buta-1,3-dienyl]benzenesulfonyl fluoride
CID 6083649
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2-phenylacetamide
CID 6885582
2-[(E)-3-(3-nitrophenyl)prop-2-enylidene]propanedinitrile
CID 5382806

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine?
The IUPAC name of 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine (CID 5341214) is 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine.
What is the SMILES notation for 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine?
The canonical SMILES for 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine is Nc1nnnn1/N=C/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine?
The InChIKey is VFZBLCSLDGVQJK-MMVJQRGCSA-N. The full InChI is InChI=1S/C10H9N7O2/c11-10-13-14-15-16(10)12-6-2-4-8-3-1-5-9(7-8)17(18)19/h1-7H,(H2,11,13,15)/b4-2+,12-6+.
What are the key properties of 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine?
1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine has a molecular weight of 259.23 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]tetrazol-5-amine is sourced from PubChem (CID 5341214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).