2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride

C13H16ClN3O2 — CID 66793847

IUPAC2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc2c1CCCC2C1=NCCN1
InChIInChI=1S/C13H15N3O2.ClH/c17-16(18)12-6-2-3-9-10(12)4-1-5-11(9)13-14-7-8-15-13;/h2-3,6,11H,1,4-5,7-8H2,(H,14,15);1H
InChIKeyASSFQBICOKSNRB-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.44
Rot. Bonds2

About 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride

2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride (PubChem CID 66793847) has the molecular formula C13H16ClN3O2 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride.

Molecular Properties

Compound Name2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
PubChem CID66793847
Molecular FormulaC13H16ClN3O2
Molecular Weight281.74 g/mol
Exact Mass281.09
IUPAC Name2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
SMILESCl.O=[N+]([O-])c1cccc2c1CCCC2C1=NCCN1
InChIInChI=1S/C13H15N3O2.ClH/c17-16(18)12-6-2-3-9-10(12)4-1-5-11(9)13-14-7-8-15-13;/h2-3,6,11H,1,4-5,7-8H2,(H,14,15);1H
InChIKeyASSFQBICOKSNRB-UHFFFAOYSA-N
XLogP2.44
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl]-4,5-dihydro-1H-imidazole
CID 129362563
5-nitro-1,2,3,4-tetrahydroquinoline;hydrochloride
CID 71432719
N-[5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide;hydrate;hydrobromide
CID 57370119
(1R)-1-methyl-5-nitro-1,2,3,4-tetrahydroisoquinoline
CID 130704024
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
CID 67107795
1-(1,1-dibromoprop-1-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 89063950
2-(7-fluoro-5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 70434551
2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine
CID 174557679
1-(3-ethylpent-2-en-2-yl)-5-nitro-1,2,3,4-tetrahydronaphthalene
CID 70821643
2-(2-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 10877953
2-(2-chloro-3-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 166454548
(2R)-2-(2-nitrophenyl)piperidine;hydrochloride
CID 171195300

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
The IUPAC name of 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride (CID 66793847) is 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride.
What is the SMILES notation for 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
The canonical SMILES for 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride is Cl.O=[N+]([O-])c1cccc2c1CCCC2C1=NCCN1.
What is the InChIKey of 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
The InChIKey is ASSFQBICOKSNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.ClH/c17-16(18)12-6-2-3-9-10(12)4-1-5-11(9)13-14-7-8-15-13;/h2-3,6,11H,1,4-5,7-8H2,(H,14,15);1H.
What are the key properties of 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride?
2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride has a molecular weight of 281.74 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole;hydrochloride is sourced from PubChem (CID 66793847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).