methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate

C13H12ClN3O5 — CID 133388554

IUPACmethyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCOC(C#N)C2)cc1Cl
InChIInChI=1S/C13H12ClN3O5/c1-21-13(18)9-4-12(17(19)20)11(5-10(9)14)16-2-3-22-8(6-15)7-16/h4-5,8H,2-3,7H2,1H3
InChIKeyFSGZSRUCGKAZTM-UHFFFAOYSA-N
MW325.71 g/mol
LogP1.76
Rot. Bonds3

About methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate

methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate (PubChem CID 133388554) has the molecular formula C13H12ClN3O5 and a molecular weight of 325.71 g/mol. Its IUPAC name is methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
PubChem CID133388554
Molecular FormulaC13H12ClN3O5
Molecular Weight325.71 g/mol
Exact Mass325.05
IUPAC Namemethyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N2CCOC(C#N)C2)cc1Cl
InChIInChI=1S/C13H12ClN3O5/c1-21-13(18)9-4-12(17(19)20)11(5-10(9)14)16-2-3-22-8(6-15)7-16/h4-5,8H,2-3,7H2,1H3
InChIKeyFSGZSRUCGKAZTM-UHFFFAOYSA-N
XLogP1.76
TPSA105.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.71
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

methyl 2-chloro-4-[2-(2-methylphenyl)morpholin-4-yl]-5-nitrobenzoate
CID 133394494
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
methyl 2-chloro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-5-nitrobenzoate
CID 133368445
methyl 2-chloro-4-[3-(methoxymethyl)piperidin-1-yl]-5-nitrobenzoate
CID 133388917
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
methyl 2-chloro-4-(2-ethyl-6-methylmorpholin-4-yl)-5-nitrobenzoate
CID 133388764
methyl 2-chloro-5-nitro-4-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzoate
CID 133394172
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 79674902
4-(4-fluoro-2-nitrophenyl)morpholine-2-carbonitrile
CID 78946425
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639
methyl 2-chloro-4-[4-(1-methylpiperidin-3-yl)piperazin-1-yl]-5-nitrobenzoate
CID 133389042
methyl 2-chloro-4-[4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-5-nitrobenzoate
CID 133474967

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate (CID 133388554) is methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(N2CCOC(C#N)C2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate?
The InChIKey is FSGZSRUCGKAZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O5/c1-21-13(18)9-4-12(17(19)20)11(5-10(9)14)16-2-3-22-8(6-15)7-16/h4-5,8H,2-3,7H2,1H3.
What are the key properties of methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate?
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate has a molecular weight of 325.71 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate is sourced from PubChem (CID 133388554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).