7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

C17H21N5O4 — CID 3758031

IUPAC7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCC(CCc1ccco1)N(C)c1cc(N(C)C)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H21N5O4/c1-11(7-8-12-6-5-9-25-12)21(4)13-10-14(20(2)3)17(22(23)24)16-15(13)18-26-19-16/h5-6,9-11H,7-8H2,1-4H3
InChIKeySVYXFFIYRKHKKH-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.25
Rot. Bonds7

About 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine

7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (PubChem CID 3758031) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.

Molecular Properties

Compound Name7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
PubChem CID3758031
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
SMILESCC(CCc1ccco1)N(C)c1cc(N(C)C)c([N+](=O)[O-])c2nonc12
InChIInChI=1S/C17H21N5O4/c1-11(7-8-12-6-5-9-25-12)21(4)13-10-14(20(2)3)17(22(23)24)16-15(13)18-26-19-16/h5-6,9-11H,7-8H2,1-4H3
InChIKeySVYXFFIYRKHKKH-UHFFFAOYSA-N
XLogP3.25
TPSA101.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-N,7-N-dibenzyl-5-N,5-N-dimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 3511599
3,5-difluoro-N-[4-(furan-2-yl)butan-2-yl]-2-nitroaniline
CID 115507851
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-5-nitropyrimidin-4-amine
CID 62100387
7-N,7-N-diethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine
CID 6617215
4-(furan-2-yl)-N-[2-(4-nitrophenyl)ethyl]butan-2-amine
CID 61221200
N-[4-(furan-2-yl)butan-2-yl]-5-methyl-3-nitropyridin-2-amine
CID 66280485
6-chloro-N-[4-(furan-2-yl)butan-2-yl]-4-nitropyridin-2-amine
CID 103888310
3-[[5-[2-hydroxyethyl(methyl)amino]-4-nitro-2,1,3-benzoxadiazol-7-yl]-methylamino]propanenitrile
CID 3809530
2-N-[4-(furan-2-yl)butan-2-yl]-3-nitropyridine-2,6-diamine
CID 80805005
N-[(2-chloro-6-nitrophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 63745804
7-[4-(4-fluorophenyl)piperazin-1-yl]-N,N-dimethyl-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 3624411
N-[4-(furan-2-yl)butan-2-yl]-3-methoxy-4-nitroaniline
CID 63670300

Frequently Asked Questions

What is the IUPAC name of 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The IUPAC name of 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine (CID 3758031) is 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine.
What is the SMILES notation for 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The canonical SMILES for 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is CC(CCc1ccco1)N(C)c1cc(N(C)C)c([N+](=O)[O-])c2nonc12.
What is the InChIKey of 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
The InChIKey is SVYXFFIYRKHKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c1-11(7-8-12-6-5-9-25-12)21(4)13-10-14(20(2)3)17(22(23)24)16-15(13)18-26-19-16/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine?
7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine has a molecular weight of 359.39 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[4-(furan-2-yl)butan-2-yl]-5-N,5-N,7-N-trimethyl-4-nitro-2,1,3-benzoxadiazole-5,7-diamine is sourced from PubChem (CID 3758031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).