3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H6N8O4 — CID 169342691

IUPAC3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nn[nH]n1
InChIInChI=1S/C10H6N8O4/c11-4-6(10-13-15-16-14-10)5-12-7-1-8(17(19)20)3-9(2-7)18(21)22/h1-3,5,12H,(H,13,14,15,16)
InChIKeyDDDYZYJCSJGQDX-UHFFFAOYSA-N
MW302.21 g/mol
LogP0.99
Rot. Bonds5

About 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169342691) has the molecular formula C10H6N8O4 and a molecular weight of 302.21 g/mol. Its IUPAC name is 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169342691
Molecular FormulaC10H6N8O4
Molecular Weight302.21 g/mol
Exact Mass302.05
IUPAC Name3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nn[nH]n1
InChIInChI=1S/C10H6N8O4/c11-4-6(10-13-15-16-14-10)5-12-7-1-8(17(19)20)3-9(2-7)18(21)22/h1-3,5,12H,(H,13,14,15,16)
InChIKeyDDDYZYJCSJGQDX-UHFFFAOYSA-N
XLogP0.99
TPSA176.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-[3-(2-chloro-6-methylphenoxy)-5-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345025
4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-nitrobenzoic acid
CID 169342609
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
3-(2-methoxy-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346754
dimethyl 5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]benzene-1,3-dicarboxylate
CID 169346788
2-(2H-tetrazol-5-yl)-3-(3,4,5-trifluoroanilino)prop-2-enenitrile
CID 169342350
(Z)-3-(4-nitrophenyl)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 132601605
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2-(methylamino)benzonitrile
CID 169346229

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169342691) is 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1nn[nH]n1.
What is the InChIKey of 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is DDDYZYJCSJGQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N8O4/c11-4-6(10-13-15-16-14-10)5-12-7-1-8(17(19)20)3-9(2-7)18(21)22/h1-3,5,12H,(H,13,14,15,16).
What are the key properties of 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 302.21 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169342691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).