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

C8H17N3O3 — CID 12511033

IUPACpropan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate
SMILESCCCN(CNC(=O)OC(C)C)N=O
InChIInChI=1S/C8H17N3O3/c1-4-5-11(10-13)6-9-8(12)14-7(2)3/h7H,4-6H2,1-3H3,(H,9,12)
InChIKeyMDJZITNBKUQRRQ-UHFFFAOYSA-N
MW203.24 g/mol
LogP1.47
Rot. Bonds6

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

propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate (PubChem CID 12511033) has the molecular formula C8H17N3O3 and a molecular weight of 203.24 g/mol. Its IUPAC name is propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate
PubChem CID12511033
Molecular FormulaC8H17N3O3
Molecular Weight203.24 g/mol
Exact Mass203.13
IUPAC Namepropan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate
SMILESCCCN(CNC(=O)OC(C)C)N=O
InChIInChI=1S/C8H17N3O3/c1-4-5-11(10-13)6-9-8(12)14-7(2)3/h7H,4-6H2,1-3H3,(H,9,12)
InChIKeyMDJZITNBKUQRRQ-UHFFFAOYSA-N
XLogP1.47
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.47
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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Related Compounds

Carbamic acid, ((methylnitrosamino)methyl)-, isopropyl ester
CID 51679
propan-2-yl N-[[2-methylpropyl(nitroso)amino]methyl]carbamate
CID 12511035
propan-2-yl N-[(1-nitrosobutylamino)methyl]carbamate
CID 20345169
propan-2-yl N-[[nitroso(propan-2-yl)amino]methyl]carbamate
CID 20345170
propan-2-yl N-[(4-nitrosobutylamino)methyl]carbamate
CID 54464082
propan-2-yl N-[[butyl(nitroso)amino]methyl]carbamate
CID 12511034

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate?
The IUPAC name of propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate (CID 12511033) is propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate.
What is the SMILES notation for propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate?
The canonical SMILES for propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate is CCCN(CNC(=O)OC(C)C)N=O.
What is the InChIKey of propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate?
The InChIKey is MDJZITNBKUQRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3O3/c1-4-5-11(10-13)6-9-8(12)14-7(2)3/h7H,4-6H2,1-3H3,(H,9,12).
What are the key properties of propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate?
propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate has a molecular weight of 203.24 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[[nitroso(propyl)amino]methyl]carbamate is sourced from PubChem (CID 12511033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).