ethyl N,N-dimethyl-N'-nitrocarbamimidate

C5H11N3O3 — CID 87633154

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

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

ethyl N,N-dimethyl-N'-nitrocarbamimidate (PubChem CID 87633154) 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 CID87633154
Molecular FormulaC5H11N3O3
Molecular Weight161.16 g/mol
Exact Mass161.08
IUPAC Nameethyl N,N-dimethyl-N'-nitrocarbamimidate
SMILESCCOC(=N[N+](=O)[O-])N(C)C
InChIInChI=1S/C5H11N3O3/c1-4-11-5(7(2)3)6-8(9)10/h4H2,1-3H3
InChIKeySPKXXIWFOMLVPN-UHFFFAOYSA-N
XLogP0.13
TPSA67.97 Ų
H-Bond Donors
H-Bond Acceptors3
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 ≤ 103

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 24753114
ethyl N-methyl-N-nitrocarbamate
CID 14381973
N-nitro-1-propoxymethanimidic acid
CID 175684402
methyl N,N-dimethyl-N'-nitrocarbamimidothioate
CID 73470834
1-ethyl-2-nitro-1-nitrosoguanidine
CID 20238
N'-[(E)-N-ethyl-N'-nitrocarbamimidoyl]-N,N-dimethylmethanimidamide
CID 173360206
N'-nitroethanimidamide
CID 90887679
1-(hydroxyamino)-1-methyl-2-nitroguanidine
CID 135545577
methyl N-methyl-N-[[(N'-nitrocarbamimidoyl)amino]methyl]carbamate
CID 135498149
2-nitro-1-propyl-1-[(E)-propylideneamino]guanidine
CID 57415329
cis-ethyl (1S,2R)-2-(dimethylcarbamoyl)-1-nitrocyclopropane-1-carboxylate
CID 102578477
1-ethoxy-2-nitroethenol
CID 58981274

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 87633154) 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 CCOC(=N[N+](=O)[O-])N(C)C.
What is the InChIKey of ethyl N,N-dimethyl-N'-nitrocarbamimidate?
The InChIKey is SPKXXIWFOMLVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3O3/c1-4-11-5(7(2)3)6-8(9)10/h4H2,1-3H3.
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 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N,N-dimethyl-N'-nitrocarbamimidate is sourced from PubChem (CID 87633154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).