ethyl N,N'-dimethyl-N-nitrocarbamimidate

C5H11N3O3 — CID 24753114

IUPACethyl N,N'-dimethyl-N-nitrocarbamimidate
SMILESCCO/C(=N\C)N(C)[N+](=O)[O-]
InChIInChI=1S/C5H11N3O3/c1-4-11-5(6-2)7(3)8(9)10/h4H2,1-3H3/b6-5-
InChIKeyNNEKEJGMBBQIFL-WAYWQWQTSA-N
MW161.16 g/mol
LogP0.13
Rot. Bonds2

About ethyl N,N'-dimethyl-N-nitrocarbamimidate

ethyl N,N'-dimethyl-N-nitrocarbamimidate (PubChem CID 24753114) has the molecular formula C5H11N3O3 and a molecular weight of 161.16 g/mol. Its IUPAC name is ethyl N,N'-dimethyl-N-nitrocarbamimidate.

Molecular Properties

Compound Nameethyl N,N'-dimethyl-N-nitrocarbamimidate
PubChem CID24753114
Molecular FormulaC5H11N3O3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Nameethyl N,N'-dimethyl-N-nitrocarbamimidate
SMILESCCO/C(=N\C)N(C)[N+](=O)[O-]
InChIInChI=1S/C5H11N3O3/c1-4-11-5(6-2)7(3)8(9)10/h4H2,1-3H3/b6-5-
InChIKeyNNEKEJGMBBQIFL-WAYWQWQTSA-N
XLogP0.13
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl N,N-dimethyl-N'-nitrocarbamimidate
CID 87633154
ethyl N-methyl-N-nitrocarbamate
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CID 20123
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ethyl (Z)-3-hydroxy-2-[methyl-[(E)-2-nitroethenyl]amino]but-2-enoate
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hexakis(ethyl N-aminocarbamate);bis(nickel(2+));tetranitrate
CID 139074128
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CID 15312971

Frequently Asked Questions

What is the IUPAC name of ethyl N,N'-dimethyl-N-nitrocarbamimidate?
The IUPAC name of ethyl N,N'-dimethyl-N-nitrocarbamimidate (CID 24753114) is ethyl N,N'-dimethyl-N-nitrocarbamimidate.
What is the SMILES notation for ethyl N,N'-dimethyl-N-nitrocarbamimidate?
The canonical SMILES for ethyl N,N'-dimethyl-N-nitrocarbamimidate is CCO/C(=N\C)N(C)[N+](=O)[O-].
What is the InChIKey of ethyl N,N'-dimethyl-N-nitrocarbamimidate?
The InChIKey is NNEKEJGMBBQIFL-WAYWQWQTSA-N. The full InChI is InChI=1S/C5H11N3O3/c1-4-11-5(6-2)7(3)8(9)10/h4H2,1-3H3/b6-5-.
What are the key properties of ethyl N,N'-dimethyl-N-nitrocarbamimidate?
ethyl N,N'-dimethyl-N-nitrocarbamimidate has a molecular weight of 161.16 g/mol, XLogP of 0.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N'-dimethyl-N-nitrocarbamimidate is sourced from PubChem (CID 24753114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).