3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate

C9H12NO2- — CID 163597943

IUPAC3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate
SMILESCC1C=CC=C(N(C)O)C=C1[O-]
InChIInChI=1S/C9H13NO2/c1-7-4-3-5-8(10(2)12)6-9(7)11/h3-7,11-12H,1-2H3/p-1
InChIKeyDNZJZMFGPDIIFB-UHFFFAOYSA-M
MW166.20 g/mol
LogP0.64
Rot. Bonds1

About 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate

3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate (PubChem CID 163597943) has the molecular formula C9H12NO2- and a molecular weight of 166.20 g/mol. Its IUPAC name is 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate.

Molecular Properties

Compound Name3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate
PubChem CID163597943
Molecular FormulaC9H12NO2-
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate
SMILESCC1C=CC=C(N(C)O)C=C1[O-]
InChIInChI=1S/C9H13NO2/c1-7-4-3-5-8(10(2)12)6-9(7)11/h3-7,11-12H,1-2H3/p-1
InChIKeyDNZJZMFGPDIIFB-UHFFFAOYSA-M
XLogP0.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-N,5-dimethylcyclohepta-1,3,6-trien-1-amine oxide
CID 163597942

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate?
The IUPAC name of 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate (CID 163597943) is 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate.
What is the SMILES notation for 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate?
The canonical SMILES for 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate is CC1C=CC=C(N(C)O)C=C1[O-].
What is the InChIKey of 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate?
The InChIKey is DNZJZMFGPDIIFB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H13NO2/c1-7-4-3-5-8(10(2)12)6-9(7)11/h3-7,11-12H,1-2H3/p-1.
What are the key properties of 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate?
3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate has a molecular weight of 166.20 g/mol, XLogP of 0.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(methyl)amino]-7-methylcyclohepta-1,3,5-trien-1-olate is sourced from PubChem (CID 163597943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).