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

C16H13N3O — CID 87764770

IUPAC6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
SMILESN#Cc1ccc2c(CCN)cc3cc(=O)[nH]cc3c2c1
InChIInChI=1S/C16H13N3O/c17-4-3-11-6-12-7-16(20)19-9-15(12)14-5-10(8-18)1-2-13(11)14/h1-2,5-7,9H,3-4,17H2,(H,19,20)
InChIKeyHKAAUFJWTXDAPK-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.05
Rot. Bonds2

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

6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile (PubChem CID 87764770) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile.

Molecular Properties

Compound Name6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
PubChem CID87764770
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
SMILESN#Cc1ccc2c(CCN)cc3cc(=O)[nH]cc3c2c1
InChIInChI=1S/C16H13N3O/c17-4-3-11-6-12-7-16(20)19-9-15(12)14-5-10(8-18)1-2-13(11)14/h1-2,5-7,9H,3-4,17H2,(H,19,20)
InChIKeyHKAAUFJWTXDAPK-UHFFFAOYSA-N
XLogP2.05
TPSA82.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.05
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-(3-aminopropyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile
CID 87765052
2-(6-cyano-1H-indol-3-yl)ethyl carbamate
CID 175555647
3-(2-aminoethyl)-1-propan-2-ylindole-5-carbonitrile
CID 105484823
3-(2-aminoethyl)-1-ethylindole-6-carbonitrile
CID 105466888
N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide
CID 87765134
3-(3-chloropropyl)-1H-indole-6-carbonitrile
CID 57120485
3-(5-oxopentyl)-1H-indole-5-carbonitrile
CID 90054583
3-fluoro-4-[(6-oxo-1H-pyrimidin-4-yl)amino]benzonitrile
CID 136623420
10-isocyanotriphenylene-2,6-dicarbonitrile
CID 59565898
ethane;2-ethyl-4-oxo-3H-quinazoline-6-carbonitrile
CID 144970383
ethane;methane;3-pentyl-1H-indole-5-carbonitrile
CID 142891343
2-(6-cyano-4-oxo-1H-quinolin-2-yl)acetamide
CID 25174758

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The IUPAC name of 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile (CID 87764770) is 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile.
What is the SMILES notation for 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The canonical SMILES for 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile is N#Cc1ccc2c(CCN)cc3cc(=O)[nH]cc3c2c1.
What is the InChIKey of 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
The InChIKey is HKAAUFJWTXDAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c17-4-3-11-6-12-7-16(20)19-9-15(12)14-5-10(8-18)1-2-13(11)14/h1-2,5-7,9H,3-4,17H2,(H,19,20).
What are the key properties of 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile?
6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethyl)-3-oxo-2H-benzo[h]isoquinoline-9-carbonitrile is sourced from PubChem (CID 87764770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).