naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate

C21H18N2O5 — CID 18075436

IUPACnaphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H18N2O5/c24-21(28-20-7-3-5-15-4-1-2-6-17(15)20)18-14-16(23(25)26)8-9-19(18)22-10-12-27-13-11-22/h1-9,14H,10-13H2
InChIKeyDJANPDRXGWKITN-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.80
Rot. Bonds4

About naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate

naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 18075436) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Namenaphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID18075436
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Namenaphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(Oc1cccc2ccccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C21H18N2O5/c24-21(28-20-7-3-5-15-4-1-2-6-17(15)20)18-14-16(23(25)26)8-9-19(18)22-10-12-27-13-11-22/h1-9,14H,10-13H2
InChIKeyDJANPDRXGWKITN-UHFFFAOYSA-N
XLogP3.80
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-morpholin-4-yl-N-naphthalen-1-yl-5-nitrobenzamide
CID 7900478
(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7922230
(4-ethylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 16959286
2-(2-fluorophenoxy)ethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9118295
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542086
(4-acetylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7407050
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075401
[2-(1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542107
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16959011

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate (CID 18075436) is naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate is O=C(Oc1cccc2ccccc12)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is DJANPDRXGWKITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c24-21(28-20-7-3-5-15-4-1-2-6-17(15)20)18-14-16(23(25)26)8-9-19(18)22-10-12-27-13-11-22/h1-9,14H,10-13H2.
What are the key properties of naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate?
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 378.38 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 18075436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).