[4-(methylamino)-4-oxobutyl] nitrate

C5H10N2O4 — CID 87324405

IUPAC[4-(methylamino)-4-oxobutyl] nitrate
SMILESCNC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C5H10N2O4/c1-6-5(8)3-2-4-11-7(9)10/h2-4H2,1H3,(H,6,8)
InChIKeyHBDTYLRSCSHSPS-UHFFFAOYSA-N
MW162.14 g/mol
LogP-0.28
Rot. Bonds5

About [4-(methylamino)-4-oxobutyl] nitrate

[4-(methylamino)-4-oxobutyl] nitrate (PubChem CID 87324405) has the molecular formula C5H10N2O4 and a molecular weight of 162.14 g/mol. Its IUPAC name is [4-(methylamino)-4-oxobutyl] nitrate.

Molecular Properties

Compound Name[4-(methylamino)-4-oxobutyl] nitrate
PubChem CID87324405
Molecular FormulaC5H10N2O4
Molecular Weight162.14 g/mol
Exact Mass162.06
IUPAC Name[4-(methylamino)-4-oxobutyl] nitrate
SMILESCNC(=O)CCCO[N+](=O)[O-]
InChIInChI=1S/C5H10N2O4/c1-6-5(8)3-2-4-11-7(9)10/h2-4H2,1H3,(H,6,8)
InChIKeyHBDTYLRSCSHSPS-UHFFFAOYSA-N
XLogP-0.28
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.14
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(methylamino)-2-oxoethyl] nitrate
CID 87323763
[6-(methylamino)-1-nitrooxy-6-oxohexan-2-yl] nitrate
CID 145162030
N,N'-dimethylheptanediamide
CID 15166696
[6-(3-methylbutylamino)-6-oxohexyl] nitrate
CID 134467256
[5-[(3-amino-2,2-dimethylpropyl)amino]-5-oxopentyl] nitrate
CID 14799036
ethane;9-nitrooxynonanoic acid
CID 173056484
ethane;8-nitrooxyoctanoic acid
CID 173056410
4-[3-(2-methoxyethoxy)propoxy]-N-methylbutanamide
CID 134579969
2-[[(Z)-hept-5-enoyl]amino]ethyl nitrate
CID 143381490
[5-oxo-5-(piperidin-1-ylamino)pentyl] nitrate
CID 67829642
6-(methylamino)-2,6-dioxohexanoic acid
CID 123522335
6-methoxyhexyl nitrate
CID 25193534

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)-4-oxobutyl] nitrate?
The IUPAC name of [4-(methylamino)-4-oxobutyl] nitrate (CID 87324405) is [4-(methylamino)-4-oxobutyl] nitrate.
What is the SMILES notation for [4-(methylamino)-4-oxobutyl] nitrate?
The canonical SMILES for [4-(methylamino)-4-oxobutyl] nitrate is CNC(=O)CCCO[N+](=O)[O-].
What is the InChIKey of [4-(methylamino)-4-oxobutyl] nitrate?
The InChIKey is HBDTYLRSCSHSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O4/c1-6-5(8)3-2-4-11-7(9)10/h2-4H2,1H3,(H,6,8).
What are the key properties of [4-(methylamino)-4-oxobutyl] nitrate?
[4-(methylamino)-4-oxobutyl] nitrate has a molecular weight of 162.14 g/mol, XLogP of -0.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)-4-oxobutyl] nitrate is sourced from PubChem (CID 87324405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).