N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide

C9H12N2O — CID 90765330

IUPACN'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide
SMILESCC1=CC=C(C(N)=NO)C=CC1
InChIInChI=1S/C9H12N2O/c1-7-3-2-4-8(6-5-7)9(10)11-12/h2,4-6,12H,3H2,1H3,(H2,10,11)
InChIKeyJUQYUPFCTROQPN-UHFFFAOYSA-N
MW164.21 g/mol
LogP1.57
Rot. Bonds1

About N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide

N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide (PubChem CID 90765330) has the molecular formula C9H12N2O and a molecular weight of 164.21 g/mol. Its IUPAC name is N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide
PubChem CID90765330
Molecular FormulaC9H12N2O
Molecular Weight164.21 g/mol
Exact Mass164.09
IUPAC NameN'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide
SMILESCC1=CC=C(C(N)=NO)C=CC1
InChIInChI=1S/C9H12N2O/c1-7-3-2-4-8(6-5-7)9(10)11-12/h2,4-6,12H,3H2,1H3,(H2,10,11)
InChIKeyJUQYUPFCTROQPN-UHFFFAOYSA-N
XLogP1.57
TPSA58.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.21
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide?
The IUPAC name of N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide (CID 90765330) is N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide.
What is the SMILES notation for N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide?
The canonical SMILES for N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide is CC1=CC=C(C(N)=NO)C=CC1.
What is the InChIKey of N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide?
The InChIKey is JUQYUPFCTROQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O/c1-7-3-2-4-8(6-5-7)9(10)11-12/h2,4-6,12H,3H2,1H3,(H2,10,11).
What are the key properties of N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide?
N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide has a molecular weight of 164.21 g/mol, XLogP of 1.57, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-methylcyclohepta-1,3,6-triene-1-carboximidamide is sourced from PubChem (CID 90765330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).