5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole

C18H12ClN5O2 — CID 57204498

IUPAC5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole
SMILESO=[N+]([O-])c1ccc2c(c1)C(Cc1nn[nH]n1)=CC2=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O2/c19-14-3-1-11(2-4-14)7-12-8-13(9-18-20-22-23-21-18)17-10-15(24(25)26)5-6-16(12)17/h1-8,10H,9H2,(H,20,21,22,23)
InChIKeyXLCNICCYVDJZJX-UHFFFAOYSA-N
MW365.78 g/mol
LogP3.94
Rot. Bonds4

About 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole

5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole (PubChem CID 57204498) has the molecular formula C18H12ClN5O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole
PubChem CID57204498
Molecular FormulaC18H12ClN5O2
Molecular Weight365.78 g/mol
Exact Mass365.07
IUPAC Name5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole
SMILESO=[N+]([O-])c1ccc2c(c1)C(Cc1nn[nH]n1)=CC2=Cc1ccc(Cl)cc1
InChIInChI=1S/C18H12ClN5O2/c19-14-3-1-11(2-4-14)7-12-8-13(9-18-20-22-23-21-18)17-10-15(24(25)26)5-6-16(12)17/h1-8,10H,9H2,(H,20,21,22,23)
InChIKeyXLCNICCYVDJZJX-UHFFFAOYSA-N
XLogP3.94
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole?
The IUPAC name of 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole (CID 57204498) is 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole.
What is the SMILES notation for 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole?
The canonical SMILES for 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole is O=[N+]([O-])c1ccc2c(c1)C(Cc1nn[nH]n1)=CC2=Cc1ccc(Cl)cc1.
What is the InChIKey of 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole?
The InChIKey is XLCNICCYVDJZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2/c19-14-3-1-11(2-4-14)7-12-8-13(9-18-20-22-23-21-18)17-10-15(24(25)26)5-6-16(12)17/h1-8,10H,9H2,(H,20,21,22,23).
What are the key properties of 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole?
5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole has a molecular weight of 365.78 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(4-chlorophenyl)methylidene]-6-nitroinden-1-yl]methyl]-2H-tetrazole is sourced from PubChem (CID 57204498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).