(Z)-diethylcarbamoylimino-methyl-oxidoazanium

C6H13N3O2 — CID 177428023

IUPAC(Z)-diethylcarbamoylimino-methyl-oxidoazanium
SMILESCCN(CC)C(=O)/N=[N+](/C)[O-]
InChIInChI=1S/C6H13N3O2/c1-4-9(5-2)6(10)7-8(3)11/h4-5H2,1-3H3/b8-7-
InChIKeyBWJRBHDORYKECA-FPLPWBNLSA-N
MW159.19 g/mol
LogP1.04
Rot. Bonds2

About (Z)-diethylcarbamoylimino-methyl-oxidoazanium

(Z)-diethylcarbamoylimino-methyl-oxidoazanium (PubChem CID 177428023) has the molecular formula C6H13N3O2 and a molecular weight of 159.19 g/mol. Its IUPAC name is (Z)-diethylcarbamoylimino-methyl-oxidoazanium.

Molecular Properties

Compound Name(Z)-diethylcarbamoylimino-methyl-oxidoazanium
PubChem CID177428023
Molecular FormulaC6H13N3O2
Molecular Weight159.19 g/mol
Exact Mass159.10
IUPAC Name(Z)-diethylcarbamoylimino-methyl-oxidoazanium
SMILESCCN(CC)C(=O)/N=[N+](/C)[O-]
InChIInChI=1S/C6H13N3O2/c1-4-9(5-2)6(10)7-8(3)11/h4-5H2,1-3H3/b8-7-
InChIKeyBWJRBHDORYKECA-FPLPWBNLSA-N
XLogP1.04
TPSA58.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (Z)-diethylcarbamoylimino-methyl-oxidoazanium?
The IUPAC name of (Z)-diethylcarbamoylimino-methyl-oxidoazanium (CID 177428023) is (Z)-diethylcarbamoylimino-methyl-oxidoazanium.
What is the SMILES notation for (Z)-diethylcarbamoylimino-methyl-oxidoazanium?
The canonical SMILES for (Z)-diethylcarbamoylimino-methyl-oxidoazanium is CCN(CC)C(=O)/N=[N+](/C)[O-].
What is the InChIKey of (Z)-diethylcarbamoylimino-methyl-oxidoazanium?
The InChIKey is BWJRBHDORYKECA-FPLPWBNLSA-N. The full InChI is InChI=1S/C6H13N3O2/c1-4-9(5-2)6(10)7-8(3)11/h4-5H2,1-3H3/b8-7-.
What are the key properties of (Z)-diethylcarbamoylimino-methyl-oxidoazanium?
(Z)-diethylcarbamoylimino-methyl-oxidoazanium has a molecular weight of 159.19 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-diethylcarbamoylimino-methyl-oxidoazanium is sourced from PubChem (CID 177428023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).