methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate

C12H13ClN2O5 — CID 104775116

IUPACmethyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-19-12(16)11-7-20-5-4-14(11)10-6-8(13)2-3-9(10)15(17)18/h2-3,6,11H,4-5,7H2,1H3
InChIKeyROGDLIBTRYMFPD-UHFFFAOYSA-N
MW300.70 g/mol
LogP1.63
Rot. Bonds3

About methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate

methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate (PubChem CID 104775116) has the molecular formula C12H13ClN2O5 and a molecular weight of 300.70 g/mol. Its IUPAC name is methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
PubChem CID104775116
Molecular FormulaC12H13ClN2O5
Molecular Weight300.70 g/mol
Exact Mass300.05
IUPAC Namemethyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate
SMILESCOC(=O)C1COCCN1c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN2O5/c1-19-12(16)11-7-20-5-4-14(11)10-6-8(13)2-3-9(10)15(17)18/h2-3,6,11H,4-5,7H2,1H3
InChIKeyROGDLIBTRYMFPD-UHFFFAOYSA-N
XLogP1.63
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.70
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 4-(5-bromo-2-nitrophenyl)morpholine-3-carboxylate
CID 104775288
methyl 4-(5-chloro-2-methyl-4-nitrophenyl)morpholine-3-carboxylate
CID 104775195
methyl 4-(7-chloroquinolin-4-yl)morpholine-3-carboxylate
CID 104775264
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
methyl 4-(3-methyl-5-nitro-2-pyridinyl)morpholine-3-carboxylate
CID 104775304
methyl (2S)-1-(2,5-difluoro-4-nitrophenyl)azetidine-2-carboxylate
CID 153475997
methyl 4-(3-chlorobenzoyl)morpholine-3-carboxylate
CID 113247579
4-(4-formyl-2-nitrophenyl)morpholine-3-carboxamide
CID 83096234
methyl 4-[(5-chloro-2-methoxyphenyl)methyl]morpholine-3-carboxylate
CID 115670695
methyl 4-(3-chloro-2-pyridinyl)morpholine-3-carboxylate
CID 104775121

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate?
The IUPAC name of methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate (CID 104775116) is methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate is COC(=O)C1COCCN1c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate?
The InChIKey is ROGDLIBTRYMFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O5/c1-19-12(16)11-7-20-5-4-14(11)10-6-8(13)2-3-9(10)15(17)18/h2-3,6,11H,4-5,7H2,1H3.
What are the key properties of methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate?
methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate has a molecular weight of 300.70 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-chloro-2-nitrophenyl)morpholine-3-carboxylate is sourced from PubChem (CID 104775116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).