3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine

C10H16N2O2 — CID 88574705

IUPAC3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine
SMILESCOC1=CCCC(NCCCN=O)=C1
InChIInChI=1S/C10H16N2O2/c1-14-10-5-2-4-9(8-10)11-6-3-7-12-13/h5,8,11H,2-4,6-7H2,1H3
InChIKeyRMZDLHBWJADUNG-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.94
Rot. Bonds6

About 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine

3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine (PubChem CID 88574705) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine
PubChem CID88574705
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine
SMILESCOC1=CCCC(NCCCN=O)=C1
InChIInChI=1S/C10H16N2O2/c1-14-10-5-2-4-9(8-10)11-6-3-7-12-13/h5,8,11H,2-4,6-7H2,1H3
InChIKeyRMZDLHBWJADUNG-UHFFFAOYSA-N
XLogP1.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine (CID 88574705) is 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine is COC1=CCCC(NCCCN=O)=C1.
What is the InChIKey of 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is RMZDLHBWJADUNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-14-10-5-2-4-9(8-10)11-6-3-7-12-13/h5,8,11H,2-4,6-7H2,1H3.
What are the key properties of 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine?
3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 196.25 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3-nitrosopropyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 88574705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).