(3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium

C11H18N3O3+ — CID 23962884

IUPAC(3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium
SMILESCC12CN([N+](=O)O)C3(C(N)=O)CC1CCC23C
InChIInChI=1S/C11H17N3O3/c1-9-6-13(14(16)17)11(8(12)15)5-7(9)3-4-10(9,11)2/h7H,3-6H2,1-2H3,(H2-,12,15,16,17)/p+1
InChIKeyPQSDFOYZSBBILR-UHFFFAOYSA-O
MW240.28 g/mol
LogP0.44
Rot. Bonds2

About (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium

(3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium (PubChem CID 23962884) has the molecular formula C11H18N3O3+ and a molecular weight of 240.28 g/mol. Its IUPAC name is (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium.

Molecular Properties

Compound Name(3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium
PubChem CID23962884
Molecular FormulaC11H18N3O3+
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name(3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium
SMILESCC12CN([N+](=O)O)C3(C(N)=O)CC1CCC23C
InChIInChI=1S/C11H17N3O3/c1-9-6-13(14(16)17)11(8(12)15)5-7(9)3-4-10(9,11)2/h7H,3-6H2,1-2H3,(H2-,12,15,16,17)/p+1
InChIKeyPQSDFOYZSBBILR-UHFFFAOYSA-O
XLogP0.44
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3a,6a-dimethylhexahydro-1,4-methanocyclopenta[c]pyrrole-1(2H)-carboxamide
CID 2770871
6,7-Dimethyl-4-nitro-4-azatricyclo[4.3.0.0~3,7~]nonane-3-carboxamide
CID 2928063
(1R,3R,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 805360
(1S,3S,6R,7S)-4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 1534800
(1S,3R,6R,7S)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 6543431
(1S,3R,6R,7S)-4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 6559843
(1R,3R,6S,7R)-4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 7015382
6,7-Dimethyl-9-(propanoylamino)-9-azatricyclo[4.3.0.0<3,7>]nonanecarboxamide
CID 16443241
9-(2,2-Dimethylpropanoylamino)-6,7-dimethyl-9-azatricyclo[4.3.0.0<3,7>]nonanec arboxamide
CID 16443242
(1S,3R,6S,7R)-4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 23309023
(1S,3S,6S,7R)-4-amino-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 23309024
(1R,3S,6S,7R)-6,7-dimethyl-4-nitro-4-azatricyclo[4.3.0.03,7]nonane-3-carboxamide
CID 23375547

Frequently Asked Questions

What is the IUPAC name of (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium?
The IUPAC name of (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium (CID 23962884) is (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium.
What is the SMILES notation for (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium?
The canonical SMILES for (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium is CC12CN([N+](=O)O)C3(C(N)=O)CC1CCC23C.
What is the InChIKey of (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium?
The InChIKey is PQSDFOYZSBBILR-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3O3/c1-9-6-13(14(16)17)11(8(12)15)5-7(9)3-4-10(9,11)2/h7H,3-6H2,1-2H3,(H2-,12,15,16,17)/p+1.
What are the key properties of (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium?
(3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium has a molecular weight of 240.28 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoyl-6,7-dimethyl-4-azatricyclo[4.3.0.03,7]nonan-4-yl)-hydroxy-oxoazanium is sourced from PubChem (CID 23962884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).