CID 173161904

C7H10N2NaO2 — CID 173161904

IUPAC—
SMILESC=CC(=O)NCNC(=O)C=C.[Na]
InChIInChI=1S/C7H10N2O2.Na/c1-3-6(10)8-5-9-7(11)4-2;/h3-4H,1-2,5H2,(H,8,10)(H,9,11);
InChIKeyVMVZTUJDFGVOAH-UHFFFAOYSA-N
MW177.16 g/mol
LogP-0.83
Rot. Bonds4

About CID 173161904

CID 173161904 (PubChem CID 173161904) has the molecular formula C7H10N2NaO2 and a molecular weight of 177.16 g/mol.

Molecular Properties

Compound NameCID 173161904
PubChem CID173161904
Molecular FormulaC7H10N2NaO2
Molecular Weight177.16 g/mol
Exact Mass177.06
IUPAC Name—
SMILESC=CC(=O)NCNC(=O)C=C.[Na]
InChIInChI=1S/C7H10N2O2.Na/c1-3-6(10)8-5-9-7(11)4-2;/h3-4H,1-2,5H2,(H,8,10)(H,9,11);
InChIKeyVMVZTUJDFGVOAH-UHFFFAOYSA-N
XLogP-0.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethene;N-(hydroxymethyl)prop-2-enamide
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CID 46707282
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CID 159527537
methane;trimethyl-[(prop-2-enoylamino)methyl]azanium;hydrochloride
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N-(2,2-dihydroxyethyl)prop-2-enamide
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ethane;N-prop-2-enylprop-2-enamide
CID 142535548

Frequently Asked Questions

What is the IUPAC name of CID 173161904?
The IUPAC name of CID 173161904 (CID 173161904) is not available.
What is the SMILES notation for CID 173161904?
The canonical SMILES for CID 173161904 is C=CC(=O)NCNC(=O)C=C.[Na].
What is the InChIKey of CID 173161904?
The InChIKey is VMVZTUJDFGVOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2.Na/c1-3-6(10)8-5-9-7(11)4-2;/h3-4H,1-2,5H2,(H,8,10)(H,9,11);.
What are the key properties of CID 173161904?
CID 173161904 has a molecular weight of 177.16 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173161904 is sourced from PubChem (CID 173161904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).