sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid

C9H15NNaO2- — CID 155718437

IUPACsodium;carbanide;3-ethyl-4-iminohex-2-enoic acid
SMILES[CH3-].[H]/N=C(CC)/C(=[C-]\C(=O)O)CC.[Na+]
InChIInChI=1S/C8H12NO2.CH3.Na/c1-3-6(5-8(10)11)7(9)4-2;;/h9H,3-4H2,1-2H3,(H,10,11);1H3;/q2*-1;+1/b9-7+;;
InChIKeyZJOITTZNBCZQNV-OJYIHNBOSA-N
MW192.21 g/mol
LogP-0.91
Rot. Bonds4

About sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid

sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid (PubChem CID 155718437) has the molecular formula C9H15NNaO2- and a molecular weight of 192.21 g/mol. Its IUPAC name is sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid.

Molecular Properties

Compound Namesodium;carbanide;3-ethyl-4-iminohex-2-enoic acid
PubChem CID155718437
Molecular FormulaC9H15NNaO2-
Molecular Weight192.21 g/mol
Exact Mass192.10
IUPAC Namesodium;carbanide;3-ethyl-4-iminohex-2-enoic acid
SMILES[CH3-].[H]/N=C(CC)/C(=[C-]\C(=O)O)CC.[Na+]
InChIInChI=1S/C8H12NO2.CH3.Na/c1-3-6(5-8(10)11)7(9)4-2;;/h9H,3-4H2,1-2H3,(H,10,11);1H3;/q2*-1;+1/b9-7+;;
InChIKeyZJOITTZNBCZQNV-OJYIHNBOSA-N
XLogP-0.91
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-iminohexanoic acid
CID 54447751
sodium;hydride;2-iminopropanoic acid;2-methylbutane;propanoic acid
CID 175594507
3-imino-5,5,7,7-tetramethyloctan-4-one
CID 123844466
4-ethylhept-4-en-3-imine
CID 15439670
CID 161078070
CID 161078070
2-iminopentan-3-one;methanol
CID 144635571
4-hydroxy-2-iminohexanoic acid
CID 174538418
2-imino-4,4-dimethylpentanoic acid
CID 148878932
hex-1-ene-3,4-diimine
CID 123827973
carbanide;propanoic acid;zirconium
CID 88665928
(Z)-hept-5-ene-3,4-diimine
CID 123802177
4-ethylidenehept-5-en-3-imine
CID 123855505

Frequently Asked Questions

What is the IUPAC name of sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid?
The IUPAC name of sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid (CID 155718437) is sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid.
What is the SMILES notation for sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid?
The canonical SMILES for sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid is [CH3-].[H]/N=C(CC)/C(=[C-]\C(=O)O)CC.[Na+].
What is the InChIKey of sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid?
The InChIKey is ZJOITTZNBCZQNV-OJYIHNBOSA-N. The full InChI is InChI=1S/C8H12NO2.CH3.Na/c1-3-6(5-8(10)11)7(9)4-2;;/h9H,3-4H2,1-2H3,(H,10,11);1H3;/q2*-1;+1/b9-7+;;.
What are the key properties of sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid?
sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid has a molecular weight of 192.21 g/mol, XLogP of -0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbanide;3-ethyl-4-iminohex-2-enoic acid is sourced from PubChem (CID 155718437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).