benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate

C17H17N3O4 — CID 25260451

IUPACbenzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate
SMILESO=C(NC1CCCc2ncc([N+](=O)[O-])cc21)OCc1ccccc1
InChIInChI=1S/C17H17N3O4/c21-17(24-11-12-5-2-1-3-6-12)19-16-8-4-7-15-14(16)9-13(10-18-15)20(22)23/h1-3,5-6,9-10,16H,4,7-8,11H2,(H,19,21)
InChIKeyLQFZOPYIOUZHPY-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.29
Rot. Bonds4

About benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate

benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate (PubChem CID 25260451) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate
PubChem CID25260451
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Namebenzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate
SMILESO=C(NC1CCCc2ncc([N+](=O)[O-])cc21)OCc1ccccc1
InChIInChI=1S/C17H17N3O4/c21-17(24-11-12-5-2-1-3-6-12)19-16-8-4-7-15-14(16)9-13(10-18-15)20(22)23/h1-3,5-6,9-10,16H,4,7-8,11H2,(H,19,21)
InChIKeyLQFZOPYIOUZHPY-UHFFFAOYSA-N
XLogP3.29
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.29
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'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate?
The IUPAC name of benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate (CID 25260451) is benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate.
What is the SMILES notation for benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate?
The canonical SMILES for benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate is O=C(NC1CCCc2ncc([N+](=O)[O-])cc21)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate?
The InChIKey is LQFZOPYIOUZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-17(24-11-12-5-2-1-3-6-12)19-16-8-4-7-15-14(16)9-13(10-18-15)20(22)23/h1-3,5-6,9-10,16H,4,7-8,11H2,(H,19,21).
What are the key properties of benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate?
benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate has a molecular weight of 327.34 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-nitro-5,6,7,8-tetrahydroquinolin-5-yl)carbamate is sourced from PubChem (CID 25260451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).