2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine

C14H13BrN4O2 — CID 103519544

IUPAC2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(c1c(Br)cncc1[N+](=O)[O-])C2
InChIInChI=1S/C14H13BrN4O2/c15-11-6-17-7-13(19(20)21)14(11)18-5-4-10-9(8-18)2-1-3-12(10)16/h1-3,6-7H,4-5,8,16H2
InChIKeyTWSMLINNLWPBGD-UHFFFAOYSA-N
MW349.19 g/mol
LogP2.90
Rot. Bonds2

About 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine

2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine (PubChem CID 103519544) has the molecular formula C14H13BrN4O2 and a molecular weight of 349.19 g/mol. Its IUPAC name is 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine.

Molecular Properties

Compound Name2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine
PubChem CID103519544
Molecular FormulaC14H13BrN4O2
Molecular Weight349.19 g/mol
Exact Mass348.02
IUPAC Name2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine
SMILESNc1cccc2c1CCN(c1c(Br)cncc1[N+](=O)[O-])C2
InChIInChI=1S/C14H13BrN4O2/c15-11-6-17-7-13(19(20)21)14(11)18-5-4-10-9(8-18)2-1-3-12(10)16/h1-3,6-7H,4-5,8,16H2
InChIKeyTWSMLINNLWPBGD-UHFFFAOYSA-N
XLogP2.90
TPSA85.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The IUPAC name of 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine (CID 103519544) is 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine.
What is the SMILES notation for 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The canonical SMILES for 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine is Nc1cccc2c1CCN(c1c(Br)cncc1[N+](=O)[O-])C2.
What is the InChIKey of 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine?
The InChIKey is TWSMLINNLWPBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O2/c15-11-6-17-7-13(19(20)21)14(11)18-5-4-10-9(8-18)2-1-3-12(10)16/h1-3,6-7H,4-5,8,16H2.
What are the key properties of 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine?
2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine has a molecular weight of 349.19 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-nitro-4-pyridinyl)-3,4-dihydro-1H-isoquinolin-5-amine is sourced from PubChem (CID 103519544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).