2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid

C13H13N3O5 — CID 104712992

IUPAC2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCOC(CC(=O)O)C2)c1
InChIInChI=1S/C13H13N3O5/c14-7-9-1-2-11(16(19)20)12(5-9)15-3-4-21-10(8-15)6-13(17)18/h1-2,5,10H,3-4,6,8H2,(H,17,18)
InChIKeyMVCSQEQAHNVMOT-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.15
Rot. Bonds4

About 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid

2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid (PubChem CID 104712992) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
PubChem CID104712992
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCOC(CC(=O)O)C2)c1
InChIInChI=1S/C13H13N3O5/c14-7-9-1-2-11(16(19)20)12(5-9)15-3-4-21-10(8-15)6-13(17)18/h1-2,5,10H,3-4,6,8H2,(H,17,18)
InChIKeyMVCSQEQAHNVMOT-UHFFFAOYSA-N
XLogP1.15
TPSA116.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.15
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid (CID 104712992) is 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid is N#Cc1ccc([N+](=O)[O-])c(N2CCOC(CC(=O)O)C2)c1.
What is the InChIKey of 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid?
The InChIKey is MVCSQEQAHNVMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-7-9-1-2-11(16(19)20)12(5-9)15-3-4-21-10(8-15)6-13(17)18/h1-2,5,10H,3-4,6,8H2,(H,17,18).
What are the key properties of 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid?
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid has a molecular weight of 291.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 104712992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).