sodium (3S)-3-methyl-azanidacycloheptan-2-one

C7H12NNaO — CID 59080497

IUPACsodium (3S)-3-methyl-azanidacycloheptan-2-one
SMILESC[C@H]1CCCC[N-]C1=O.[Na+]
InChIInChI=1S/C7H13NO.Na/c1-6-4-2-3-5-8-7(6)9;/h6H,2-5H2,1H3,(H,8,9);/q;+1/p-1/t6-;/m0./s1
InChIKeyGGAUTBGDGXMWOV-RGMNGODLSA-M
MW149.17 g/mol
LogP-1.29
Rot. Bonds

About sodium (3S)-3-methyl-azanidacycloheptan-2-one

sodium (3S)-3-methyl-azanidacycloheptan-2-one (PubChem CID 59080497) has the molecular formula C7H12NNaO and a molecular weight of 149.17 g/mol. Its IUPAC name is sodium (3S)-3-methyl-azanidacycloheptan-2-one.

Molecular Properties

Compound Namesodium (3S)-3-methyl-azanidacycloheptan-2-one
PubChem CID59080497
Molecular FormulaC7H12NNaO
Molecular Weight149.17 g/mol
Exact Mass149.08
IUPAC Namesodium (3S)-3-methyl-azanidacycloheptan-2-one
SMILESC[C@H]1CCCC[N-]C1=O.[Na+]
InChIInChI=1S/C7H13NO.Na/c1-6-4-2-3-5-8-7(6)9;/h6H,2-5H2,1H3,(H,8,9);/q;+1/p-1/t6-;/m0./s1
InChIKeyGGAUTBGDGXMWOV-RGMNGODLSA-M
XLogP-1.29
TPSA31.17 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.17
LogP ≤ 5-1.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-methyl-azanidacyclononan-2-one;rubidium(1+)
CID 59032741
(3S)-3-amino-azanidacycloheptan-2-one;carbanide;tungsten(2+);yttrium
CID 91866773
3-methylazepan-2-one
CID 581216
3-methylcyclododecane-1,2-dione
CID 12995105
6-methylcyclodecan-1-one
CID 121216307
3-methyl-azacycloundecan-2-one
CID 118421477
3-methylazonan-2-one
CID 59032742
2-cycloheptyl-7-methylcycloheptan-1-one
CID 154083547
methylcyclopentane
CID 7296
3-methyl-2-oxocycloheptane-1-carbonitrile
CID 11094808
3-methylazepan-2-one;molecular hydrogen
CID 142072840
trans-(1S,3R)-1-benzyl-3-methyl-2-oxocycloheptane-1-carbonitrile
CID 10911686

Frequently Asked Questions

What is the IUPAC name of sodium (3S)-3-methyl-azanidacycloheptan-2-one?
The IUPAC name of sodium (3S)-3-methyl-azanidacycloheptan-2-one (CID 59080497) is sodium (3S)-3-methyl-azanidacycloheptan-2-one.
What is the SMILES notation for sodium (3S)-3-methyl-azanidacycloheptan-2-one?
The canonical SMILES for sodium (3S)-3-methyl-azanidacycloheptan-2-one is C[C@H]1CCCC[N-]C1=O.[Na+].
What is the InChIKey of sodium (3S)-3-methyl-azanidacycloheptan-2-one?
The InChIKey is GGAUTBGDGXMWOV-RGMNGODLSA-M. The full InChI is InChI=1S/C7H13NO.Na/c1-6-4-2-3-5-8-7(6)9;/h6H,2-5H2,1H3,(H,8,9);/q;+1/p-1/t6-;/m0./s1.
What are the key properties of sodium (3S)-3-methyl-azanidacycloheptan-2-one?
sodium (3S)-3-methyl-azanidacycloheptan-2-one has a molecular weight of 149.17 g/mol, XLogP of -1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (3S)-3-methyl-azanidacycloheptan-2-one is sourced from PubChem (CID 59080497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).