3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C10H5N9O3 — CID 169345760

IUPAC3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc([N+](=O)[O-])c2nonc12)c1nn[nH]n1
InChIInChI=1S/C10H5N9O3/c11-3-5(10-13-17-18-14-10)4-12-6-1-2-7(19(20)21)9-8(6)15-22-16-9/h1-2,4,12H,(H,13,14,17,18)
InChIKeyIGSFBDHVUJIPRD-UHFFFAOYSA-N
MW299.21 g/mol
LogP0.62
Rot. Bonds4

About 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345760) has the molecular formula C10H5N9O3 and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345760
Molecular FormulaC10H5N9O3
Molecular Weight299.21 g/mol
Exact Mass299.05
IUPAC Name3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1ccc([N+](=O)[O-])c2nonc12)c1nn[nH]n1
InChIInChI=1S/C10H5N9O3/c11-3-5(10-13-17-18-14-10)4-12-6-1-2-7(19(20)21)9-8(6)15-22-16-9/h1-2,4,12H,(H,13,14,17,18)
InChIKeyIGSFBDHVUJIPRD-UHFFFAOYSA-N
XLogP0.62
TPSA172.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(5-nitronaphthalen-1-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345165
3-(2-methyl-3-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342160
3-(5-methoxy-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342413
3-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-nitroanilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169346240
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-(2-fluoro-3-methyl-6-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343643
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345215
3-(3-bromo-2-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342452
3-(2-acetyl-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343338
methyl 2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-nitrobenzoate
CID 169347005

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345760) is 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1ccc([N+](=O)[O-])c2nonc12)c1nn[nH]n1.
What is the InChIKey of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is IGSFBDHVUJIPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N9O3/c11-3-5(10-13-17-18-14-10)4-12-6-1-2-7(19(20)21)9-8(6)15-22-16-9/h1-2,4,12H,(H,13,14,17,18).
What are the key properties of 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 299.21 g/mol, XLogP of 0.62, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).