3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

C13H11N7O4 — CID 169345215

IUPAC3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc2c(cc1[N+](=O)[O-])OCCCO2)c1nn[nH]n1
InChIInChI=1S/C13H11N7O4/c14-6-8(13-16-18-19-17-13)7-15-9-4-11-12(5-10(9)20(21)22)24-3-1-2-23-11/h4-5,7,15H,1-3H2,(H,16,17,18,19)
InChIKeyFWTBTXZRDBZURM-UHFFFAOYSA-N
MW329.28 g/mol
LogP1.25
Rot. Bonds4

About 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile

3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (PubChem CID 169345215) has the molecular formula C13H11N7O4 and a molecular weight of 329.28 g/mol. Its IUPAC name is 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
PubChem CID169345215
Molecular FormulaC13H11N7O4
Molecular Weight329.28 g/mol
Exact Mass329.09
IUPAC Name3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
SMILESN#CC(=CNc1cc2c(cc1[N+](=O)[O-])OCCCO2)c1nn[nH]n1
InChIInChI=1S/C13H11N7O4/c14-6-8(13-16-18-19-17-13)7-15-9-4-11-12(5-10(9)20(21)22)24-3-1-2-23-11/h4-5,7,15H,1-3H2,(H,16,17,18,19)
InChIKeyFWTBTXZRDBZURM-UHFFFAOYSA-N
XLogP1.25
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 51.25
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-(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-[4-chloro-2-nitro-5-(trifluoromethyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342711
3-(2,4-difluoro-3-methyl-5-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344989
3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345760
3-[2-nitro-4-(trifluoromethylsulfonyl)anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345976
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-(3,5-dinitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342691
3-(3-chloro-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342345
3-[(6-imidazol-1-yl-2,3-dihydro-1,4-benzodioxin-7-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343198
3-(2,6-diiodo-4-nitroanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342726

Frequently Asked Questions

What is the IUPAC name of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The IUPAC name of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile (CID 169345215) is 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile.
What is the SMILES notation for 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The canonical SMILES for 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is N#CC(=CNc1cc2c(cc1[N+](=O)[O-])OCCCO2)c1nn[nH]n1.
What is the InChIKey of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
The InChIKey is FWTBTXZRDBZURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O4/c14-6-8(13-16-18-19-17-13)7-15-9-4-11-12(5-10(9)20(21)22)24-3-1-2-23-11/h4-5,7,15H,1-3H2,(H,16,17,18,19).
What are the key properties of 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile?
3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile has a molecular weight of 329.28 g/mol, XLogP of 1.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-nitro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)amino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile is sourced from PubChem (CID 169345215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).