1-bromo-1H-isoquinolin-2-amine

C9H9BrN2 — CID 164577844

IUPAC1-bromo-1H-isoquinolin-2-amine
SMILESNN1C=Cc2ccccc2C1Br
InChIInChI=1S/C9H9BrN2/c10-9-8-4-2-1-3-7(8)5-6-12(9)11/h1-6,9H,11H2
InChIKeyKQUNXKFIKVOHMX-UHFFFAOYSA-N
MW225.09 g/mol
LogP2.24
Rot. Bonds

About 1-bromo-1H-isoquinolin-2-amine

1-bromo-1H-isoquinolin-2-amine (PubChem CID 164577844) has the molecular formula C9H9BrN2 and a molecular weight of 225.09 g/mol. Its IUPAC name is 1-bromo-1H-isoquinolin-2-amine.

Molecular Properties

Compound Name1-bromo-1H-isoquinolin-2-amine
PubChem CID164577844
Molecular FormulaC9H9BrN2
Molecular Weight225.09 g/mol
Exact Mass223.99
IUPAC Name1-bromo-1H-isoquinolin-2-amine
SMILESNN1C=Cc2ccccc2C1Br
InChIInChI=1S/C9H9BrN2/c10-9-8-4-2-1-3-7(8)5-6-12(9)11/h1-6,9H,11H2
InChIKeyKQUNXKFIKVOHMX-UHFFFAOYSA-N
XLogP2.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.09
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-bromo-1H-isoquinoline
CID 174964757
1H-inden-1-amine
CID 14298803
1H-inden-1-ylmethanamine;hydrochloride
CID 67915005
3-(1H-inden-1-yl)propan-1-amine;hydrochloride
CID 141205215
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)propan-1-ol
CID 12684874
(1R,2R)-2-amino-1,2-dihydronaphthalen-1-ol;hydrochloride
CID 71310849
3,10b-dihydroimidazo[2,1-a]isoquinoline
CID 54190879
2-(methoxymethyl)-1H-isoquinoline-1-carbonitrile
CID 121001173
(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine
CID 4576282
2-(2,3,4,5,6-pentachlorophenyl)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene
CID 10983050
(5R)-5H-benzo[7]annulen-5-amine
CID 101144448
(1-methyl-1H-isoquinolin-2-yl)-phenylmethanone
CID 14417729

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1H-isoquinolin-2-amine?
The IUPAC name of 1-bromo-1H-isoquinolin-2-amine (CID 164577844) is 1-bromo-1H-isoquinolin-2-amine.
What is the SMILES notation for 1-bromo-1H-isoquinolin-2-amine?
The canonical SMILES for 1-bromo-1H-isoquinolin-2-amine is NN1C=Cc2ccccc2C1Br.
What is the InChIKey of 1-bromo-1H-isoquinolin-2-amine?
The InChIKey is KQUNXKFIKVOHMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2/c10-9-8-4-2-1-3-7(8)5-6-12(9)11/h1-6,9H,11H2.
What are the key properties of 1-bromo-1H-isoquinolin-2-amine?
1-bromo-1H-isoquinolin-2-amine has a molecular weight of 225.09 g/mol, XLogP of 2.24, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1H-isoquinolin-2-amine is sourced from PubChem (CID 164577844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).