1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile

C31H22ClN3O2 — CID 159162935

IUPAC1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)Cc3ccccc32)cc1.O=C1Cc2ccccc2C1.[C-]#[N+]c1ccc(Cl)cc1
InChIInChI=1S/C15H10N2O.C9H8O.C7H4ClN/c16-10-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)9-15(17)18;10-9-5-7-3-1-2-4-8(7)6-9;1-9-7-4-2-6(8)3-5-7/h1-8H,9H2;1-4H,5-6H2;2-5H
InChIKeyKKSLSCBRMCJAOZ-UHFFFAOYSA-N
MW503.99 g/mol
LogP7.02
Rot. Bonds1

About 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile

1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile (PubChem CID 159162935) has the molecular formula C31H22ClN3O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile.

Molecular Properties

Compound Name1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile
PubChem CID159162935
Molecular FormulaC31H22ClN3O2
Molecular Weight503.99 g/mol
Exact Mass503.14
IUPAC Name1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile
SMILESN#Cc1ccc(N2C(=O)Cc3ccccc32)cc1.O=C1Cc2ccccc2C1.[C-]#[N+]c1ccc(Cl)cc1
InChIInChI=1S/C15H10N2O.C9H8O.C7H4ClN/c16-10-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)9-15(17)18;10-9-5-7-3-1-2-4-8(7)6-9;1-9-7-4-2-6(8)3-5-7/h1-8H,9H2;1-4H,5-6H2;2-5H
InChIKeyKKSLSCBRMCJAOZ-UHFFFAOYSA-N
XLogP7.02
TPSA65.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.99
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-3H-indol-2-one
CID 11977007
1-[4-(aminomethyl)phenyl]-3H-indol-2-one
CID 117030089
4-(4-isocyanophenyl)benzonitrile
CID 22899905
4-[(6R)-2-(4-chlorophenyl)-4-[(4-isocyanophenyl)methyl]-6-methylpiperazin-1-yl]benzonitrile
CID 123536746
bis(4-cyanophenyl)-(4-isocyanophenyl)-phenylazanium
CID 140889023
4-[[4-(4-chlorophenyl)sulfonyl-2,3-dihydroquinoxalin-1-yl]sulfonyl]benzonitrile
CID 56646494
5-isocyano-1,3-dihydroinden-2-one
CID 58169635
CID 59711145
CID 59711145
4-[3-anilino-4-(4-chlorophenyl)-2,5-dioxopyrrol-1-yl]benzonitrile
CID 110600112
[bis(4-cyanophenyl)-(4-isocyanophenyl)methyl] thiohypochlorite
CID 22894511
4-[(4-cyanophenyl)-(4-isocyanophenyl)methyl]benzonitrile
CID 59853175
4-[[(5S)-3-(4-chlorophenyl)-5-methyl-2,4-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 156703195

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile?
The IUPAC name of 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile (CID 159162935) is 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile.
What is the SMILES notation for 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile?
The canonical SMILES for 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile is N#Cc1ccc(N2C(=O)Cc3ccccc32)cc1.O=C1Cc2ccccc2C1.[C-]#[N+]c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile?
The InChIKey is KKSLSCBRMCJAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O.C9H8O.C7H4ClN/c16-10-11-5-7-13(8-6-11)17-14-4-2-1-3-12(14)9-15(17)18;10-9-5-7-3-1-2-4-8(7)6-9;1-9-7-4-2-6(8)3-5-7/h1-8H,9H2;1-4H,5-6H2;2-5H.
What are the key properties of 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile?
1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile has a molecular weight of 503.99 g/mol, XLogP of 7.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-isocyanobenzene;1,3-dihydroinden-2-one;4-(2-oxo-3H-indol-1-yl)benzonitrile is sourced from PubChem (CID 159162935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).