2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate

C4H10N4O3 — CID 177489322

IUPAC2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate
SMILESC/N=C(\N)NCCO[N+](=O)[O-]
InChIInChI=1S/C4H10N4O3/c1-6-4(5)7-2-3-11-8(9)10/h2-3H2,1H3,(H3,5,6,7)
InChIKeyAHECEORWYJYJQV-UHFFFAOYSA-N
MW162.15 g/mol
LogP-1.27
Rot. Bonds4

About 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate

2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate (PubChem CID 177489322) has the molecular formula C4H10N4O3 and a molecular weight of 162.15 g/mol. Its IUPAC name is 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate.

Molecular Properties

Compound Name2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate
PubChem CID177489322
Molecular FormulaC4H10N4O3
Molecular Weight162.15 g/mol
Exact Mass162.08
IUPAC Name2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate
SMILESC/N=C(\N)NCCO[N+](=O)[O-]
InChIInChI=1S/C4H10N4O3/c1-6-4(5)7-2-3-11-8(9)10/h2-3H2,1H3,(H3,5,6,7)
InChIKeyAHECEORWYJYJQV-UHFFFAOYSA-N
XLogP-1.27
TPSA102.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 5-1.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(N'-methylcarbamimidoyl)amino]ethyl carbamate
CID 83203999
2-(methylamino)ethyl nitrate;bis(nitric acid)
CID 24840569
2-methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 62406047
2-methyl-1-(2-sulfamoylethyl)guanidine
CID 62358628
2-[(N'-methylcarbamimidoyl)amino]ethyl octanoate
CID 87515035
1-(3-butoxypropyl)-2-methylguanidine
CID 23103881
1-[3-(2-hydroxyethoxy)propyl]-2-methylguanidine
CID 103975187
2-[[(4R)-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate
CID 11775674
N-methyl-3-[(N'-methylcarbamimidoyl)amino]propanamide
CID 62359742
2-methyl-1-(3-oxopentyl)guanidine
CID 142981589
1-butyl-2-methylguanidine;propane
CID 163254942
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490

Frequently Asked Questions

What is the IUPAC name of 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate?
The IUPAC name of 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate (CID 177489322) is 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate.
What is the SMILES notation for 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate?
The canonical SMILES for 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate is C/N=C(\N)NCCO[N+](=O)[O-].
What is the InChIKey of 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate?
The InChIKey is AHECEORWYJYJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N4O3/c1-6-4(5)7-2-3-11-8(9)10/h2-3H2,1H3,(H3,5,6,7).
What are the key properties of 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate?
2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate has a molecular weight of 162.15 g/mol, XLogP of -1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N'-methylcarbamimidoyl)amino]ethyl nitrate is sourced from PubChem (CID 177489322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).