2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide

C12H15N3O — CID 169150932

IUPAC2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1CC1c1ccc2c(c1)NCCO2
InChIInChI=1S/C12H15N3O/c13-12(14)9-6-8(9)7-1-2-11-10(5-7)15-3-4-16-11/h1-2,5,8-9,15H,3-4,6H2,(H3,13,14)
InChIKeyFLMCNLQMKJWFDI-UHFFFAOYSA-N
MW217.27 g/mol
LogP1.53
Rot. Bonds2

About 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide

2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide (PubChem CID 169150932) has the molecular formula C12H15N3O and a molecular weight of 217.27 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide
PubChem CID169150932
Molecular FormulaC12H15N3O
Molecular Weight217.27 g/mol
Exact Mass217.12
IUPAC Name2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1CC1c1ccc2c(c1)NCCO2
InChIInChI=1S/C12H15N3O/c13-12(14)9-6-8(9)7-1-2-11-10(5-7)15-3-4-16-11/h1-2,5,8-9,15H,3-4,6H2,(H3,13,14)
InChIKeyFLMCNLQMKJWFDI-UHFFFAOYSA-N
XLogP1.53
TPSA71.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide?
The IUPAC name of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide (CID 169150932) is 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide?
The canonical SMILES for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide is [H]/N=C(\N)C1CC1c1ccc2c(c1)NCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide?
The InChIKey is FLMCNLQMKJWFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O/c13-12(14)9-6-8(9)7-1-2-11-10(5-7)15-3-4-16-11/h1-2,5,8-9,15H,3-4,6H2,(H3,13,14).
What are the key properties of 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide?
2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide has a molecular weight of 217.27 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)cyclopropane-1-carboximidamide is sourced from PubChem (CID 169150932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).