sodium (Z)-1-nitroprop-1-en-2-olate

C3H4NNaO3 — CID 84818696

IUPACsodium (Z)-1-nitroprop-1-en-2-olate
SMILESC/C([O-])=C/[N+](=O)[O-].[Na+]
InChIInChI=1S/C3H5NO3.Na/c1-3(5)2-4(6)7;/h2,5H,1H3;/q;+1/p-1/b3-2-;
InChIKeyKLHMSIZKFQGBKY-OLGQORCHSA-M
MW125.06 g/mol
LogP-3.51
Rot. Bonds1

About sodium (Z)-1-nitroprop-1-en-2-olate

sodium (Z)-1-nitroprop-1-en-2-olate (PubChem CID 84818696) has the molecular formula C3H4NNaO3 and a molecular weight of 125.06 g/mol. Its IUPAC name is sodium (Z)-1-nitroprop-1-en-2-olate.

Molecular Properties

Compound Namesodium (Z)-1-nitroprop-1-en-2-olate
PubChem CID84818696
Molecular FormulaC3H4NNaO3
Molecular Weight125.06 g/mol
Exact Mass125.01
IUPAC Namesodium (Z)-1-nitroprop-1-en-2-olate
SMILESC/C([O-])=C/[N+](=O)[O-].[Na+]
InChIInChI=1S/C3H5NO3.Na/c1-3(5)2-4(6)7;/h2,5H,1H3;/q;+1/p-1/b3-2-;
InChIKeyKLHMSIZKFQGBKY-OLGQORCHSA-M
XLogP-3.51
TPSA66.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.06
LogP ≤ 5-3.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-1,4-dinitrobuta-1,3-diene
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azanium;sodium;acetate;nitrate
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2,4-dimethyl-3-(nitromethylidene)pentane
CID 59382813
potassium;sodium;acetate;nitrate;trihydrate
CID 171618284
1-[(Z)-1-nitroprop-1-en-2-yl]pyrrolidine
CID 58723509
(3E)-1-N,1-N,1-N',1-N',3-pentamethyl-4-nitrobuta-1,3-diene-1,1-diamine
CID 134923419
bis((2-nitro-1-sulfaniumylethenyl)sulfanium);platinum(2+)
CID 4223018
dipotassium;2-nitroethene-1,1-dithiol
CID 136799546
bis(cerium(3+));acetate;nitrate
CID 22023657
calcium;acetate;nitrate
CID 175242971
1-nitrobut-1-ene-2-thiol
CID 175323961

Frequently Asked Questions

What is the IUPAC name of sodium (Z)-1-nitroprop-1-en-2-olate?
The IUPAC name of sodium (Z)-1-nitroprop-1-en-2-olate (CID 84818696) is sodium (Z)-1-nitroprop-1-en-2-olate.
What is the SMILES notation for sodium (Z)-1-nitroprop-1-en-2-olate?
The canonical SMILES for sodium (Z)-1-nitroprop-1-en-2-olate is C/C([O-])=C/[N+](=O)[O-].[Na+].
What is the InChIKey of sodium (Z)-1-nitroprop-1-en-2-olate?
The InChIKey is KLHMSIZKFQGBKY-OLGQORCHSA-M. The full InChI is InChI=1S/C3H5NO3.Na/c1-3(5)2-4(6)7;/h2,5H,1H3;/q;+1/p-1/b3-2-;.
What are the key properties of sodium (Z)-1-nitroprop-1-en-2-olate?
sodium (Z)-1-nitroprop-1-en-2-olate has a molecular weight of 125.06 g/mol, XLogP of -3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (Z)-1-nitroprop-1-en-2-olate is sourced from PubChem (CID 84818696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).