deuterio(isoquinolin-6-yl)methanone

C10H7NO — CID 154715410

IUPACdeuterio(isoquinolin-6-yl)methanone
SMILES[2H]C(=O)c1ccc2cnccc2c1
InChIInChI=1S/C10H7NO/c12-7-8-1-2-10-6-11-4-3-9(10)5-8/h1-7H/i7D
InChIKeySXPXHJKHWVCCRO-WHRKIXHSSA-N
MW158.18 g/mol
LogP2.05
Rot. Bonds1

About deuterio(isoquinolin-6-yl)methanone

deuterio(isoquinolin-6-yl)methanone (PubChem CID 154715410) has the molecular formula C10H7NO and a molecular weight of 158.18 g/mol. Its IUPAC name is deuterio(isoquinolin-6-yl)methanone.

Molecular Properties

Compound Namedeuterio(isoquinolin-6-yl)methanone
PubChem CID154715410
Molecular FormulaC10H7NO
Molecular Weight158.18 g/mol
Exact Mass158.06
IUPAC Namedeuterio(isoquinolin-6-yl)methanone
SMILES[2H]C(=O)c1ccc2cnccc2c1
InChIInChI=1S/C10H7NO/c12-7-8-1-2-10-6-11-4-3-9(10)5-8/h1-7H/i7D
InChIKeySXPXHJKHWVCCRO-WHRKIXHSSA-N
XLogP2.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.18
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(E)-3-isoquinolin-6-ylprop-2-enoic acid
CID 82580093
3-isoquinolin-6-ylprop-2-en-1-ol
CID 169453481
4-isoquinolin-6-ylbut-3-enenitrile
CID 170799874
ethyl 4-isoquinolin-6-ylbut-3-enoate
CID 170796328
9-azaoctacyclo[16.16.0.03,16.05,14.07,12.020,33.022,31.024,29]tetratriaconta-1(34),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32-heptadecaene
CID 91751532
ethane;6-methylisoquinoline
CID 145106291
(E)-3-isoquinolin-7-ylprop-2-en-1-amine
CID 117279909
(2Z)-2-(isoquinolin-6-ylmethylidene)-1-benzofuran-3-one;hydrochloride
CID 166234458
ethane;isoquinolin-6-amine
CID 143931414
6-naphthalen-2-ylisoquinoline
CID 59724414
naphthalene-2,6-dicarbaldehyde
CID 159038637
(E)-3-isoquinolin-6-yl-1-(4-methylsulfanylphenyl)prop-2-en-1-one;hydrochloride
CID 166234448

Frequently Asked Questions

What is the IUPAC name of deuterio(isoquinolin-6-yl)methanone?
The IUPAC name of deuterio(isoquinolin-6-yl)methanone (CID 154715410) is deuterio(isoquinolin-6-yl)methanone.
What is the SMILES notation for deuterio(isoquinolin-6-yl)methanone?
The canonical SMILES for deuterio(isoquinolin-6-yl)methanone is [2H]C(=O)c1ccc2cnccc2c1.
What is the InChIKey of deuterio(isoquinolin-6-yl)methanone?
The InChIKey is SXPXHJKHWVCCRO-WHRKIXHSSA-N. The full InChI is InChI=1S/C10H7NO/c12-7-8-1-2-10-6-11-4-3-9(10)5-8/h1-7H/i7D.
What are the key properties of deuterio(isoquinolin-6-yl)methanone?
deuterio(isoquinolin-6-yl)methanone has a molecular weight of 158.18 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(isoquinolin-6-yl)methanone is sourced from PubChem (CID 154715410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).