N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

C13H14ClN3O — CID 45265437

IUPACN'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.N/C(=N\O)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H13N3O.ClH/c14-13(15-17)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1-6,17H,7-8H2,(H2,14,15);1H
InChIKeyHWEWDADOCXLKRR-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.28
Rot. Bonds

About N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride

N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (PubChem CID 45265437) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.

Molecular Properties

Compound NameN'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
PubChem CID45265437
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
SMILESCl.N/C(=N\O)N1Cc2cccc3cccc(c23)C1
InChIInChI=1S/C13H13N3O.ClH/c14-13(15-17)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1-6,17H,7-8H2,(H2,14,15);1H
InChIKeyHWEWDADOCXLKRR-UHFFFAOYSA-N
XLogP2.28
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.28
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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Related Compounds

Debrisoquine
CID 2966
N'-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 23279222
2(1H)-Isoquinolinecarboxamidine, 3,4-dihydro-5-phenyl-, hydrochloride
CID 32405
1H-Benz(de)isoquinoline, 2,3-dihydro-, hydrochloride
CID 208525
1-Piperazinecarboxamidine, 4-(1-naphthylmethyl)-
CID 3067594
4-Naphthalen-2-ylmethyl-piperazine-1-carboxamidine
CID 44265479
N'-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375721
N,N'-dimethyl-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375731
N,N'-dimethyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375732
N'-cyano-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide
CID 44375746
7-Methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
CID 45262674
N'-amino-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride
CID 45262805

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The IUPAC name of N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride (CID 45265437) is N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride.
What is the SMILES notation for N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The canonical SMILES for N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is Cl.N/C(=N\O)N1Cc2cccc3cccc(c23)C1.
What is the InChIKey of N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
The InChIKey is HWEWDADOCXLKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O.ClH/c14-13(15-17)16-7-10-5-1-3-9-4-2-6-11(8-16)12(9)10;/h1-6,17H,7-8H2,(H2,14,15);1H.
What are the key properties of N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride?
N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride has a molecular weight of 263.73 g/mol, XLogP of 2.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-1,3-dihydrobenzo[de]isoquinoline-2-carboximidamide;hydrochloride is sourced from PubChem (CID 45265437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).