2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine

C15H14ClN3O2 — CID 114524511

IUPAC2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(c1ccc([N+](=O)[O-])cc1Cl)CC2
InChIInChI=1S/C15H14ClN3O2/c16-13-8-11(19(20)21)4-5-15(13)18-7-6-10-2-1-3-14(17)12(10)9-18/h1-5,8H,6-7,9,17H2
InChIKeyLVGKVSIMFNYFCA-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.39
Rot. Bonds2

About 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine

2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine (PubChem CID 114524511) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
PubChem CID114524511
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
SMILESNc1cccc2c1CN(c1ccc([N+](=O)[O-])cc1Cl)CC2
InChIInChI=1S/C15H14ClN3O2/c16-13-8-11(19(20)21)4-5-15(13)18-7-6-10-2-1-3-14(17)12(10)9-18/h1-5,8H,6-7,9,17H2
InChIKeyLVGKVSIMFNYFCA-UHFFFAOYSA-N
XLogP3.39
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 61013835
2-(3-methyl-5-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524398
2-(3-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524482
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
2-(1-methyl-4-nitropyrazol-3-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 103080370
2-(5-nitro-1,3-thiazol-2-yl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 102771509
2-(8-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-N-methyl-5-nitrobenzamide
CID 133309071
2-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitrobenzenesulfonamide
CID 51072549
2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
1-(2-chloro-4-nitrophenyl)-4-phenylpiperidine
CID 13176085
2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-amine
CID 61017305
2-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524548

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine (CID 114524511) is 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine is Nc1cccc2c1CN(c1ccc([N+](=O)[O-])cc1Cl)CC2.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
The InChIKey is LVGKVSIMFNYFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c16-13-8-11(19(20)21)4-5-15(13)18-7-6-10-2-1-3-14(17)12(10)9-18/h1-5,8H,6-7,9,17H2.
What are the key properties of 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine?
2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine has a molecular weight of 303.75 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-8-amine is sourced from PubChem (CID 114524511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).