CID 136618121

C4H11N3NaO3 — CID 136618121

IUPAC—
SMILESCCN(CCO)/[N+]([O-])=N/O.[Na]
InChIInChI=1S/C4H11N3O3.Na/c1-2-6(3-4-8)7(10)5-9;/h8-9H,2-4H2,1H3;/b7-5-;
InChIKeyDVFWSDQVBXUJOO-YJOCEBFMSA-N
MW172.14 g/mol
LogP-0.81
Rot. Bonds4

About CID 136618121

CID 136618121 (PubChem CID 136618121) has the molecular formula C4H11N3NaO3 and a molecular weight of 172.14 g/mol.

Molecular Properties

Compound NameCID 136618121
PubChem CID136618121
Molecular FormulaC4H11N3NaO3
Molecular Weight172.14 g/mol
Exact Mass172.07
IUPAC Name—
SMILESCCN(CCO)/[N+]([O-])=N/O.[Na]
InChIInChI=1S/C4H11N3O3.Na/c1-2-6(3-4-8)7(10)5-9;/h8-9H,2-4H2,1H3;/b7-5-;
InChIKeyDVFWSDQVBXUJOO-YJOCEBFMSA-N
XLogP-0.81
TPSA82.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-[ethyl-[2-(ethylamino)ethyl]amino]-hydroxyimino-oxidoazanium
CID 135512446
N-butyl-N-(2-hydroxyethyl)nitramide
CID 15403519
[tert-butyl(ethyl)amino]-hydroxyimino-oxidoazanium
CID 172706340
sodium;[ethyl(propan-2-yl)amino]-hydroxyimino-oxidoazanium;hydride
CID 173036497
bis(2-(diethylamino)ethanol);bis(iodocopper(1+))
CID 6397704
(Z)-[butyl(2-propanoyloxyethyl)amino]-hydroxyimino-oxidoazanium
CID 172942386
N-ethyl-N-[(2Z)-2-hydroxyiminopropyl]nitramide
CID 15354890
N,N-bis(2-hydroxyethyl)nitramide;azide;dinitrate
CID 158150352
[2-aminoethyl(ethyl)amino]-oxido-oxidoiminoazanium;N'-ethylethane-1,2-diamine
CID 159379820
2-[bis[2-(diethylamino)ethyl]amino]ethanol
CID 154212558
2-[ethyl(methyl)amino]ethanol;hydrate
CID 174397905
2-[2-(diethylamino)ethyl-ethylamino]ethanol
CID 18435173

Frequently Asked Questions

What is the IUPAC name of CID 136618121?
The IUPAC name of CID 136618121 (CID 136618121) is not available.
What is the SMILES notation for CID 136618121?
The canonical SMILES for CID 136618121 is CCN(CCO)/[N+]([O-])=N/O.[Na].
What is the InChIKey of CID 136618121?
The InChIKey is DVFWSDQVBXUJOO-YJOCEBFMSA-N. The full InChI is InChI=1S/C4H11N3O3.Na/c1-2-6(3-4-8)7(10)5-9;/h8-9H,2-4H2,1H3;/b7-5-;.
What are the key properties of CID 136618121?
CID 136618121 has a molecular weight of 172.14 g/mol, XLogP of -0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136618121 is sourced from PubChem (CID 136618121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).