sodium;acetic acid;methanidylbenzene

C9H11NaO2 — CID 89310900

IUPACsodium;acetic acid;methanidylbenzene
SMILESCC(=O)O.[CH2-]c1ccccc1.[Na+]
InChIInChI=1S/C7H7.C2H4O2.Na/c1-7-5-3-2-4-6-7;1-2(3)4;/h2-6H,1H2;1H3,(H,3,4);/q-1;;+1
InChIKeyVYIQZKZKKDNDKI-UHFFFAOYSA-N
MW174.17 g/mol
LogP-1.04
Rot. Bonds

About sodium;acetic acid;methanidylbenzene

sodium;acetic acid;methanidylbenzene (PubChem CID 89310900) has the molecular formula C9H11NaO2 and a molecular weight of 174.17 g/mol. Its IUPAC name is sodium;acetic acid;methanidylbenzene.

Molecular Properties

Compound Namesodium;acetic acid;methanidylbenzene
PubChem CID89310900
Molecular FormulaC9H11NaO2
Molecular Weight174.17 g/mol
Exact Mass174.07
IUPAC Namesodium;acetic acid;methanidylbenzene
SMILESCC(=O)O.[CH2-]c1ccccc1.[Na+]
InChIInChI=1S/C7H7.C2H4O2.Na/c1-7-5-3-2-4-6-7;1-2(3)4;/h2-6H,1H2;1H3,(H,3,4);/q-1;;+1
InChIKeyVYIQZKZKKDNDKI-UHFFFAOYSA-N
XLogP-1.04
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.17
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 18314916
carbanide;methanidylbenzene;molybdenum(2+)
CID 150166404
CID 172832210
CID 172832210
magnesium;methanidylbenzene;hydrochloride
CID 175590637
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CID 70537927
acetic acid;1,1'-biphenyl;ethane
CID 91464981

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;methanidylbenzene?
The IUPAC name of sodium;acetic acid;methanidylbenzene (CID 89310900) is sodium;acetic acid;methanidylbenzene.
What is the SMILES notation for sodium;acetic acid;methanidylbenzene?
The canonical SMILES for sodium;acetic acid;methanidylbenzene is CC(=O)O.[CH2-]c1ccccc1.[Na+].
What is the InChIKey of sodium;acetic acid;methanidylbenzene?
The InChIKey is VYIQZKZKKDNDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7.C2H4O2.Na/c1-7-5-3-2-4-6-7;1-2(3)4;/h2-6H,1H2;1H3,(H,3,4);/q-1;;+1.
What are the key properties of sodium;acetic acid;methanidylbenzene?
sodium;acetic acid;methanidylbenzene has a molecular weight of 174.17 g/mol, XLogP of -1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;methanidylbenzene is sourced from PubChem (CID 89310900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).