aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile

C32H23ClN6O2 — CID 158529576

IUPACaniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(Nc2ccccc2)c2ccncc2CC1=O.Nc1ccccc1
InChIInChI=1S/C16H11N3O.C10H5ClN2O.C6H7N/c17-9-14-15(20)8-11-10-18-7-6-13(11)16(14)19-12-4-2-1-3-5-12;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;7-6-4-2-1-3-5-6/h1-7,10,19H,8H2;1-2,5H,3H2;1-5H,7H2
InChIKeyHNEWGZBGWFQXIB-UHFFFAOYSA-N
MW559.03 g/mol
LogP5.50
Rot. Bonds2

About aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile

aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile (PubChem CID 158529576) has the molecular formula C32H23ClN6O2 and a molecular weight of 559.03 g/mol. Its IUPAC name is aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile.

Molecular Properties

Compound Nameaniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile
PubChem CID158529576
Molecular FormulaC32H23ClN6O2
Molecular Weight559.03 g/mol
Exact Mass558.16
IUPAC Nameaniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile
SMILESN#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(Nc2ccccc2)c2ccncc2CC1=O.Nc1ccccc1
InChIInChI=1S/C16H11N3O.C10H5ClN2O.C6H7N/c17-9-14-15(20)8-11-10-18-7-6-13(11)16(14)19-12-4-2-1-3-5-12;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;7-6-4-2-1-3-5-6/h1-7,10,19H,8H2;1-2,5H,3H2;1-5H,7H2
InChIKeyHNEWGZBGWFQXIB-UHFFFAOYSA-N
XLogP5.50
TPSA145.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.03
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The IUPAC name of aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile (CID 158529576) is aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile.
What is the SMILES notation for aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The canonical SMILES for aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile is N#CC1=C(Cl)c2ccncc2CC1=O.N#CC1=C(Nc2ccccc2)c2ccncc2CC1=O.Nc1ccccc1.
What is the InChIKey of aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
The InChIKey is HNEWGZBGWFQXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O.C10H5ClN2O.C6H7N/c17-9-14-15(20)8-11-10-18-7-6-13(11)16(14)19-12-4-2-1-3-5-12;11-10-7-1-2-13-5-6(7)3-9(14)8(10)4-12;7-6-4-2-1-3-5-6/h1-7,10,19H,8H2;1-2,5H,3H2;1-5H,7H2.
What are the key properties of aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile?
aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile has a molecular weight of 559.03 g/mol, XLogP of 5.50, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;5-anilino-7-oxo-8H-isoquinoline-6-carbonitrile;5-chloro-7-oxo-8H-isoquinoline-6-carbonitrile is sourced from PubChem (CID 158529576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).