1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol

C17H12N2O3S — CID 135443631

IUPAC1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(S/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C17H12N2O3S/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-18-23-14-6-3-5-13(10-14)19(21)22/h1-11,20H/b18-11+
InChIKeyCZKNPCSWNBMVTO-WOJGMQOQSA-N
MW324.36 g/mol
LogP4.58
Rot. Bonds4

About 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol

1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol (PubChem CID 135443631) has the molecular formula C17H12N2O3S and a molecular weight of 324.36 g/mol. Its IUPAC name is 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol
PubChem CID135443631
Molecular FormulaC17H12N2O3S
Molecular Weight324.36 g/mol
Exact Mass324.06
IUPAC Name1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol
SMILESO=[N+]([O-])c1cccc(S/N=C/c2c(O)ccc3ccccc23)c1
InChIInChI=1S/C17H12N2O3S/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-18-23-14-6-3-5-13(10-14)19(21)22/h1-11,20H/b18-11+
InChIKeyCZKNPCSWNBMVTO-WOJGMQOQSA-N
XLogP4.58
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol (CID 135443631) is 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol is O=[N+]([O-])c1cccc(S/N=C/c2c(O)ccc3ccccc23)c1.
What is the InChIKey of 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol?
The InChIKey is CZKNPCSWNBMVTO-WOJGMQOQSA-N. The full InChI is InChI=1S/C17H12N2O3S/c20-17-9-8-12-4-1-2-7-15(12)16(17)11-18-23-14-6-3-5-13(10-14)19(21)22/h1-11,20H/b18-11+.
What are the key properties of 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol?
1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol has a molecular weight of 324.36 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-nitrophenyl)sulfanyliminomethyl]naphthalen-2-ol is sourced from PubChem (CID 135443631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).