1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol

C14H24N4O8 — CID 3703963

IUPAC1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3C(O)C(O)C(O)CO
InChIInChI=1S/C14H24N4O8/c1-12(2)13(17(23)24)4-15-6-14(12,18(25)26)7-16(5-13)11(15)10(22)9(21)8(20)3-19/h8-11,19-22H,3-7H2,1-2H3
InChIKeyVKKHDSYXTBMPII-UHFFFAOYSA-N
MW376.37 g/mol
LogP-2.91
Rot. Bonds6

About 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol

1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol (PubChem CID 3703963) has the molecular formula C14H24N4O8 and a molecular weight of 376.37 g/mol. Its IUPAC name is 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol.

Molecular Properties

Compound Name1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
PubChem CID3703963
Molecular FormulaC14H24N4O8
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Name1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
SMILESCC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3C(O)C(O)C(O)CO
InChIInChI=1S/C14H24N4O8/c1-12(2)13(17(23)24)4-15-6-14(12,18(25)26)7-16(5-13)11(15)10(22)9(21)8(20)3-19/h8-11,19-22H,3-7H2,1-2H3
InChIKeyVKKHDSYXTBMPII-UHFFFAOYSA-N
XLogP-2.91
TPSA173.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-2.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

5,7-dimethyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 6555742
1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol
CID 3132860
5,7-diethyl-2-(1,2,3,4-tetrahydroxybutyl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 3739645
(1R,2R,3S,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol
CID 98900393
(1R,2S,3R,4R)-1-(6-hydroxy-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)pentane-1,2,3,4,5-pentol
CID 7075395
5-ethyl-7-methyl-2-[(1S,2S,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7357822
5-methyl-7-propyl-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 906760
2-[(1R,2R,3R,4R)-1,2,3,4,5-pentahydroxypentyl]-5,7-di(propan-2-yl)-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 7079437
5-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-7-propyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124724103
5-butyl-7-methyl-2-[(1S,2S,3R,4S)-1,2,3,4,5-pentahydroxypentyl]-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 124768878
λ2-plumbane;1-nitropropane-1,2,3-triol
CID 174607017
methanol;1-nitropropane-1,2,3-triol
CID 159478101

Frequently Asked Questions

What is the IUPAC name of 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
The IUPAC name of 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol (CID 3703963) is 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol.
What is the SMILES notation for 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
The canonical SMILES for 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol is CC1(C)C2([N+](=O)[O-])CN3CC1([N+](=O)[O-])CN(C2)C3C(O)C(O)C(O)CO.
What is the InChIKey of 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
The InChIKey is VKKHDSYXTBMPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O8/c1-12(2)13(17(23)24)4-15-6-14(12,18(25)26)7-16(5-13)11(15)10(22)9(21)8(20)3-19/h8-11,19-22H,3-7H2,1-2H3.
What are the key properties of 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol?
1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol has a molecular weight of 376.37 g/mol, XLogP of -2.91, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethyl-5,7-dinitro-1,3-diazatricyclo[3.3.1.13,7]decan-2-yl)butane-1,2,3,4-tetrol is sourced from PubChem (CID 3703963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).