propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate

C9H19N3O3 — CID 12511034

IUPACpropan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate
SMILESCCCCN(CNC(=O)OC(C)C)N=O
InChIInChI=1S/C9H19N3O3/c1-4-5-6-12(11-14)7-10-9(13)15-8(2)3/h8H,4-7H2,1-3H3,(H,10,13)
InChIKeyWZLGQKGZCWONJC-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.86
Rot. Bonds7

About propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate

propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate (PubChem CID 12511034) has the molecular formula C9H19N3O3 and a molecular weight of 217.27 g/mol. Its IUPAC name is propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate
PubChem CID12511034
Molecular FormulaC9H19N3O3
Molecular Weight217.27 g/mol
Exact Mass217.14
IUPAC Namepropan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate
SMILESCCCCN(CNC(=O)OC(C)C)N=O
InChIInChI=1S/C9H19N3O3/c1-4-5-6-12(11-14)7-10-9(13)15-8(2)3/h8H,4-7H2,1-3H3,(H,10,13)
InChIKeyWZLGQKGZCWONJC-UHFFFAOYSA-N
XLogP1.86
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate?
The IUPAC name of propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate (CID 12511034) is propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate.
What is the SMILES notation for propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate?
The canonical SMILES for propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate is CCCCN(CNC(=O)OC(C)C)N=O.
What is the InChIKey of propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate?
The InChIKey is WZLGQKGZCWONJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O3/c1-4-5-6-12(11-14)7-10-9(13)15-8(2)3/h8H,4-7H2,1-3H3,(H,10,13).
What are the key properties of propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate?
propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate has a molecular weight of 217.27 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate is sourced from PubChem (CID 12511034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).