butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate

C15H18N2O5 — CID 178030878

IUPACbutyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate
SMILESCCCCOC(=O)Nc1ccc([N+](=O)[O-])c2c1CCCC2=O
InChIInChI=1S/C15H18N2O5/c1-2-3-9-22-15(19)16-11-7-8-12(17(20)21)14-10(11)5-4-6-13(14)18/h7-8H,2-6,9H2,1H3,(H,16,19)
InChIKeyWTQNDYRDPMQISP-UHFFFAOYSA-N
MW306.32 g/mol
LogP3.46
Rot. Bonds5

About butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate

butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate (PubChem CID 178030878) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate.

Molecular Properties

Compound Namebutyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate
PubChem CID178030878
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Namebutyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate
SMILESCCCCOC(=O)Nc1ccc([N+](=O)[O-])c2c1CCCC2=O
InChIInChI=1S/C15H18N2O5/c1-2-3-9-22-15(19)16-11-7-8-12(17(20)21)14-10(11)5-4-6-13(14)18/h7-8H,2-6,9H2,1H3,(H,16,19)
InChIKeyWTQNDYRDPMQISP-UHFFFAOYSA-N
XLogP3.46
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate?
The IUPAC name of butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate (CID 178030878) is butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate.
What is the SMILES notation for butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate?
The canonical SMILES for butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate is CCCCOC(=O)Nc1ccc([N+](=O)[O-])c2c1CCCC2=O.
What is the InChIKey of butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate?
The InChIKey is WTQNDYRDPMQISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-2-3-9-22-15(19)16-11-7-8-12(17(20)21)14-10(11)5-4-6-13(14)18/h7-8H,2-6,9H2,1H3,(H,16,19).
What are the key properties of butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate?
butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate has a molecular weight of 306.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(4-nitro-5-oxo-7,8-dihydro-6H-naphthalen-1-yl)carbamate is sourced from PubChem (CID 178030878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).