2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile

C19H13ClN2O2 — CID 57117064

IUPAC2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile
SMILESCC1=C(CC#N)c2cc([N+](=O)[O-])ccc2C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O2/c1-12-16(8-9-21)19-11-15(22(23)24)6-7-17(19)18(12)10-13-2-4-14(20)5-3-13/h2-7,10-11H,8H2,1H3
InChIKeyWZASWLARSKLXNQ-UHFFFAOYSA-N
MW336.78 g/mol
LogP5.49
Rot. Bonds3

About 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile

2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile (PubChem CID 57117064) has the molecular formula C19H13ClN2O2 and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile
PubChem CID57117064
Molecular FormulaC19H13ClN2O2
Molecular Weight336.78 g/mol
Exact Mass336.07
IUPAC Name2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile
SMILESCC1=C(CC#N)c2cc([N+](=O)[O-])ccc2C1=Cc1ccc(Cl)cc1
InChIInChI=1S/C19H13ClN2O2/c1-12-16(8-9-21)19-11-15(22(23)24)6-7-17(19)18(12)10-13-2-4-14(20)5-3-13/h2-7,10-11H,8H2,1H3
InChIKeyWZASWLARSKLXNQ-UHFFFAOYSA-N
XLogP5.49
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.78
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile (CID 57117064) is 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile is CC1=C(CC#N)c2cc([N+](=O)[O-])ccc2C1=Cc1ccc(Cl)cc1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile?
The InChIKey is WZASWLARSKLXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O2/c1-12-16(8-9-21)19-11-15(22(23)24)6-7-17(19)18(12)10-13-2-4-14(20)5-3-13/h2-7,10-11H,8H2,1H3.
What are the key properties of 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile?
2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile has a molecular weight of 336.78 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylidene]-2-methyl-6-nitroinden-1-yl]acetonitrile is sourced from PubChem (CID 57117064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).