sodium;ethenylbenzene;2-methylprop-2-enoic acid

C12H13NaO2 — CID 87370921

IUPACsodium;ethenylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.[H]/[C-]=C\c1ccccc1.[Na+]
InChIInChI=1S/C8H7.C4H6O2.Na/c1-2-8-6-4-3-5-7-8;1-3(2)4(5)6;/h1-7H;1H2,2H3,(H,5,6);/q-1;;+1
InChIKeyQQUIAGDNOUFCOS-UHFFFAOYSA-N
MW212.22 g/mol
LogP-0.22
Rot. Bonds2

About sodium;ethenylbenzene;2-methylprop-2-enoic acid

sodium;ethenylbenzene;2-methylprop-2-enoic acid (PubChem CID 87370921) has the molecular formula C12H13NaO2 and a molecular weight of 212.22 g/mol. Its IUPAC name is sodium;ethenylbenzene;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namesodium;ethenylbenzene;2-methylprop-2-enoic acid
PubChem CID87370921
Molecular FormulaC12H13NaO2
Molecular Weight212.22 g/mol
Exact Mass212.08
IUPAC Namesodium;ethenylbenzene;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.[H]/[C-]=C\c1ccccc1.[Na+]
InChIInChI=1S/C8H7.C4H6O2.Na/c1-2-8-6-4-3-5-7-8;1-3(2)4(5)6;/h1-7H;1H2,2H3,(H,5,6);/q-1;;+1
InChIKeyQQUIAGDNOUFCOS-UHFFFAOYSA-N
XLogP-0.22
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethenylbenzene;rhodium
CID 134861199
cerium(3+);ethenylbenzene;dichloride
CID 87670269
zinc;ethenylbenzene;bromide
CID 87245695
ethane;2-methylprop-2-enoic acid;styrene
CID 174478215
bromozinc(1+);ethenylbenzene
CID 15977272
magnesium;ethenylbenzene;chloride;hydrobromide
CID 88801169
bis(buta-1,3-diene);2-methylprop-2-enoic acid;styrene
CID 173015900
2-methylprop-2-enoic acid;3-phenylprop-2-enoic acid
CID 157125853
biphenylene;2-methylprop-2-enoic acid
CID 174864090
buta-1,3-dienylbenzene;2-methylprop-2-enoic acid
CID 160671566
anthracene;2-methylprop-2-enoic acid;styrene
CID 159809199
sodium;2-methylprop-2-enoate;styrene
CID 67136540

Frequently Asked Questions

What is the IUPAC name of sodium;ethenylbenzene;2-methylprop-2-enoic acid?
The IUPAC name of sodium;ethenylbenzene;2-methylprop-2-enoic acid (CID 87370921) is sodium;ethenylbenzene;2-methylprop-2-enoic acid.
What is the SMILES notation for sodium;ethenylbenzene;2-methylprop-2-enoic acid?
The canonical SMILES for sodium;ethenylbenzene;2-methylprop-2-enoic acid is C=C(C)C(=O)O.[H]/[C-]=C\c1ccccc1.[Na+].
What is the InChIKey of sodium;ethenylbenzene;2-methylprop-2-enoic acid?
The InChIKey is QQUIAGDNOUFCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7.C4H6O2.Na/c1-2-8-6-4-3-5-7-8;1-3(2)4(5)6;/h1-7H;1H2,2H3,(H,5,6);/q-1;;+1.
What are the key properties of sodium;ethenylbenzene;2-methylprop-2-enoic acid?
sodium;ethenylbenzene;2-methylprop-2-enoic acid has a molecular weight of 212.22 g/mol, XLogP of -0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;ethenylbenzene;2-methylprop-2-enoic acid is sourced from PubChem (CID 87370921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).