1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole

C18H14N4O2 — CID 102178699

IUPAC1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole
SMILESO=[N+]([O-])C[C@H](c1ccc2ccccc2c1)n1nnc2ccccc21
InChIInChI=1S/C18H14N4O2/c23-21(24)12-18(22-17-8-4-3-7-16(17)19-20-22)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18H,12H2/t18-/m1/s1
InChIKeyMXKGUJXKENQMSN-GOSISDBHSA-N
MW318.34 g/mol
LogP3.45
Rot. Bonds4

About 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole

1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole (PubChem CID 102178699) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole.

Molecular Properties

Compound Name1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole
PubChem CID102178699
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole
SMILESO=[N+]([O-])C[C@H](c1ccc2ccccc2c1)n1nnc2ccccc21
InChIInChI=1S/C18H14N4O2/c23-21(24)12-18(22-17-8-4-3-7-16(17)19-20-22)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18H,12H2/t18-/m1/s1
InChIKeyMXKGUJXKENQMSN-GOSISDBHSA-N
XLogP3.45
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole?
The IUPAC name of 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole (CID 102178699) is 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole.
What is the SMILES notation for 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole?
The canonical SMILES for 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole is O=[N+]([O-])C[C@H](c1ccc2ccccc2c1)n1nnc2ccccc21.
What is the InChIKey of 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole?
The InChIKey is MXKGUJXKENQMSN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H14N4O2/c23-21(24)12-18(22-17-8-4-3-7-16(17)19-20-22)15-10-9-13-5-1-2-6-14(13)11-15/h1-11,18H,12H2/t18-/m1/s1.
What are the key properties of 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole?
1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole has a molecular weight of 318.34 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-naphthalen-2-yl-2-nitroethyl]benzotriazole is sourced from PubChem (CID 102178699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).