N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide

C16H14ClN3O2 — CID 87765134

IUPACN-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide
SMILESNCCNC(=O)c1cc2cc(=O)[nH]cc2c2ccc(Cl)cc12
InChIInChI=1S/C16H14ClN3O2/c17-10-1-2-11-12(7-10)13(16(22)19-4-3-18)5-9-6-15(21)20-8-14(9)11/h1-2,5-8H,3-4,18H2,(H,19,22)(H,20,21)
InChIKeyASGGJPSVJYEOSO-UHFFFAOYSA-N
MW315.76 g/mol
LogP2.02
Rot. Bonds3

About N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide

N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide (PubChem CID 87765134) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide
PubChem CID87765134
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC NameN-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide
SMILESNCCNC(=O)c1cc2cc(=O)[nH]cc2c2ccc(Cl)cc12
InChIInChI=1S/C16H14ClN3O2/c17-10-1-2-11-12(7-10)13(16(22)19-4-3-18)5-9-6-15(21)20-8-14(9)11/h1-2,5-8H,3-4,18H2,(H,19,22)(H,20,21)
InChIKeyASGGJPSVJYEOSO-UHFFFAOYSA-N
XLogP2.02
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide?
The IUPAC name of N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide (CID 87765134) is N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide.
What is the SMILES notation for N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide?
The canonical SMILES for N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide is NCCNC(=O)c1cc2cc(=O)[nH]cc2c2ccc(Cl)cc12.
What is the InChIKey of N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide?
The InChIKey is ASGGJPSVJYEOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-10-1-2-11-12(7-10)13(16(22)19-4-3-18)5-9-6-15(21)20-8-14(9)11/h1-2,5-8H,3-4,18H2,(H,19,22)(H,20,21).
What are the key properties of N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide?
N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide has a molecular weight of 315.76 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-8-chloro-3-oxo-2H-benzo[h]isoquinoline-6-carboxamide is sourced from PubChem (CID 87765134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).