6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile

C17H15N3O — CID 87765052

IUPAC6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
SMILESN#Cc1ccc2c(CCCN)cc3cc(=O)[nH]cc3c2c1
InChIInChI=1S/C17H15N3O/c18-5-1-2-12-7-13-8-17(21)20-10-16(13)15-6-11(9-19)3-4-14(12)15/h3-4,6-8,10H,1-2,5,18H2,(H,20,21)
InChIKeyQGBROCOZFZIMNG-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.44
Rot. Bonds3

About 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile

6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile (PubChem CID 87765052) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile.

Molecular Properties

Compound Name6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
PubChem CID87765052
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
SMILESN#Cc1ccc2c(CCCN)cc3cc(=O)[nH]cc3c2c1
InChIInChI=1S/C17H15N3O/c18-5-1-2-12-7-13-8-17(21)20-10-16(13)15-6-11(9-19)3-4-14(12)15/h3-4,6-8,10H,1-2,5,18H2,(H,20,21)
InChIKeyQGBROCOZFZIMNG-UHFFFAOYSA-N
XLogP2.44
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
CID 87764770
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
3-(3-aminopropyl)-4-(4-bromophenyl)benzonitrile
CID 145051189
2-(6-cyano-1H-indol-3-yl)ethyl carbamate
CID 175555647
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide
CID 87765134
3-(3-aminopropyl)-1H-indole-4-carbonitrile
CID 57214331
4-[3-(2-aminoethylamino)propyl]-3-methylbenzonitrile
CID 69310949
6-(4-aminobutoxy)naphthalene-2-carbonitrile
CID 71373025
3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile
CID 136623420
4-(3-aminopropyl)-2-oxo-1,3-dihydroquinoxaline-6-carbonitrile
CID 117031319

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The IUPAC name of 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile (CID 87765052) is 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile.
What is the SMILES notation for 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The canonical SMILES for 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile is N#Cc1ccc2c(CCCN)cc3cc(=O)[nH]cc3c2c1.
What is the InChIKey of 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The InChIKey is QGBROCOZFZIMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c18-5-1-2-12-7-13-8-17(21)20-10-16(13)15-6-11(9-19)3-4-14(12)15/h3-4,6-8,10H,1-2,5,18H2,(H,20,21).
What are the key properties of 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile is sourced from PubChem (CID 87765052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).