4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid

C11H11ClN2O5 — CID 104835149

IUPAC4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(Cl)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C11H11ClN2O5/c12-7-2-1-3-8(10(7)14(17)18)13-4-5-19-9(6-13)11(15)16/h1-3,9H,4-6H2,(H,15,16)
InChIKeyPWHKDZZKIGEGNZ-UHFFFAOYSA-N
MW286.67 g/mol
LogP1.54
Rot. Bonds3

About 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid

4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid (PubChem CID 104835149) has the molecular formula C11H11ClN2O5 and a molecular weight of 286.67 g/mol. Its IUPAC name is 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
PubChem CID104835149
Molecular FormulaC11H11ClN2O5
Molecular Weight286.67 g/mol
Exact Mass286.04
IUPAC Name4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(c2cccc(Cl)c2[N+](=O)[O-])CCO1
InChIInChI=1S/C11H11ClN2O5/c12-7-2-1-3-8(10(7)14(17)18)13-4-5-19-9(6-13)11(15)16/h1-3,9H,4-6H2,(H,15,16)
InChIKeyPWHKDZZKIGEGNZ-UHFFFAOYSA-N
XLogP1.54
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(3-chloro-2-nitrophenyl)-2-methylmorpholine
CID 104838773
4-(3-chloro-2-methylphenyl)morpholine-2-carboxylic acid
CID 117008772
[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]methanol
CID 104839141
1-(3-chloro-2-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 104839441
2-[1-(3-chloro-2-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 114799159
1-(3-chloro-2-nitrophenyl)-3-(trifluoromethyl)pyrrolidine
CID 114271952
1-(3-chloro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 104835170
4-(3-chloro-2-nitrophenyl)-1,4-thiazinane 1-oxide
CID 104838904
4-(5-fluoro-4-iodo-2-nitrophenyl)morpholine-2-carboxylic acid
CID 66088671
1-(3-chloro-2-nitrophenyl)-4-ethylpiperidine-2-carboxylic acid
CID 114427582
4-(3-fluoro-2-nitrophenyl)-2-methylmorpholine
CID 61396882
(2R)-4-phenylmorpholine-2-carboxylic acid
CID 95804269

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid (CID 104835149) is 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid is O=C(O)C1CN(c2cccc(Cl)c2[N+](=O)[O-])CCO1.
What is the InChIKey of 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid?
The InChIKey is PWHKDZZKIGEGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O5/c12-7-2-1-3-8(10(7)14(17)18)13-4-5-19-9(6-13)11(15)16/h1-3,9H,4-6H2,(H,15,16).
What are the key properties of 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid?
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid has a molecular weight of 286.67 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 104835149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).