N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide

C12H22N2O2 — CID 13492939

IUPACN-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide
SMILESCC#CCCC(C)CCN(N=O)C(C)CO
InChIInChI=1S/C12H22N2O2/c1-4-5-6-7-11(2)8-9-14(13-16)12(3)10-15/h11-12,15H,6-10H2,1-3H3
InChIKeyURRMIVZOINMDNC-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.18
Rot. Bonds8

About N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide

N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide (PubChem CID 13492939) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide.

Molecular Properties

Compound NameN-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide
PubChem CID13492939
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC NameN-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide
SMILESCC#CCCC(C)CCN(N=O)C(C)CO
InChIInChI=1S/C12H22N2O2/c1-4-5-6-7-11(2)8-9-14(13-16)12(3)10-15/h11-12,15H,6-10H2,1-3H3
InChIKeyURRMIVZOINMDNC-UHFFFAOYSA-N
XLogP2.18
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide?
The IUPAC name of N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide (CID 13492939) is N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide.
What is the SMILES notation for N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide?
The canonical SMILES for N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide is CC#CCCC(C)CCN(N=O)C(C)CO.
What is the InChIKey of N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide?
The InChIKey is URRMIVZOINMDNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-4-5-6-7-11(2)8-9-14(13-16)12(3)10-15/h11-12,15H,6-10H2,1-3H3.
What are the key properties of N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide?
N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide has a molecular weight of 226.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxypropan-2-yl)-N-(3-methyloct-6-ynyl)nitrous amide is sourced from PubChem (CID 13492939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).