(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

C18H17ClN2O5 — CID 18075401

IUPAC(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H17ClN2O5/c19-16-4-2-1-3-13(16)12-26-18(22)15-11-14(21(23)24)5-6-17(15)20-7-9-25-10-8-20/h1-6,11H,7-10,12H2
InChIKeyBERKTBJPAFCAPB-UHFFFAOYSA-N
MW376.80 g/mol
LogP3.44
Rot. Bonds5

About (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate

(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (PubChem CID 18075401) has the molecular formula C18H17ClN2O5 and a molecular weight of 376.80 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
PubChem CID18075401
Molecular FormulaC18H17ClN2O5
Molecular Weight376.80 g/mol
Exact Mass376.08
IUPAC Name(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
SMILESO=C(OCc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1
InChIInChI=1S/C18H17ClN2O5/c19-16-4-2-1-3-13(16)12-26-18(22)15-11-14(21(23)24)5-6-17(15)20-7-9-25-10-8-20/h1-6,11H,7-10,12H2
InChIKeyBERKTBJPAFCAPB-UHFFFAOYSA-N
XLogP3.44
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.80
LogP ≤ 53.44
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'}

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Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542152
(2-anilino-2-oxoethyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7404236
(4-methoxycarbonylphenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate
CID 7404206
2-(2-fluorophenoxy)ethyl 2-morpholin-4-yl-5-nitrobenzoate
CID 9118295
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 9106937
[2-(3-chloroanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542140
naphthalen-1-yl 2-morpholin-4-yl-5-nitrobenzoate
CID 18075436
(4-nitrophenyl)methyl 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 7837317
[2-oxo-2-(2-phenylethylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542151
[2-(2-iodoanilino)-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 16542090
(4-phenylphenyl) 2-morpholin-4-yl-5-nitrobenzoate
CID 7922230
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The IUPAC name of (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate (CID 18075401) is (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The canonical SMILES for (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is O=C(OCc1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N1CCOCC1.
What is the InChIKey of (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
The InChIKey is BERKTBJPAFCAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O5/c19-16-4-2-1-3-13(16)12-26-18(22)15-11-14(21(23)24)5-6-17(15)20-7-9-25-10-8-20/h1-6,11H,7-10,12H2.
What are the key properties of (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate?
(2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate has a molecular weight of 376.80 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-morpholin-4-yl-5-nitrobenzoate is sourced from PubChem (CID 18075401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).