2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid

C13H13N3O5 — CID 115499945

IUPAC2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
SMILESN#Cc1cc(N2CCOC(CC(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c14-7-9-5-10(1-2-12(9)16(19)20)15-3-4-21-11(8-15)6-13(17)18/h1-2,5,11H,3-4,6,8H2,(H,17,18)
InChIKeyRNNSKYZERHHWQX-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.15
Rot. Bonds4

About 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid

2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid (PubChem CID 115499945) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
PubChem CID115499945
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid
SMILESN#Cc1cc(N2CCOC(CC(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O5/c14-7-9-5-10(1-2-12(9)16(19)20)15-3-4-21-11(8-15)6-13(17)18/h1-2,5,11H,3-4,6,8H2,(H,17,18)
InChIKeyRNNSKYZERHHWQX-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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Related Compounds

2-[4-(4-cyano-3-methylphenyl)morpholin-2-yl]acetic acid
CID 81273848
2-[4-(5-cyano-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 104712992
2-[1-(3-cyano-4-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 115499938
2-[4-(2-chloro-4-nitrophenyl)morpholin-2-yl]acetic acid
CID 66435372
5-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-nitrobenzonitrile
CID 124868559
2-[1-(3-cyano-4-nitrophenyl)piperidin-4-yl]acetamide
CID 115349364
2-[4-(5-nitro-2-pyridinyl)morpholin-2-yl]acetic acid
CID 66433050
methyl 2-[4-(4-cyano-3-fluorophenyl)morpholin-2-yl]acetate
CID 115534647
2-[4-(5-fluoro-4-iodo-2-nitrophenyl)morpholin-2-yl]acetic acid
CID 66433636
methyl 5-[(2R)-2-ethylmorpholin-4-yl]-2-nitrobenzoate
CID 36722872
5-(3-methylpiperazin-1-yl)-2-nitrobenzonitrile
CID 115500018
2-[1-(3-cyano-4-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658032

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid?
The IUPAC name of 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid (CID 115499945) is 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid?
The canonical SMILES for 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid is N#Cc1cc(N2CCOC(CC(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid?
The InChIKey is RNNSKYZERHHWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c14-7-9-5-10(1-2-12(9)16(19)20)15-3-4-21-11(8-15)6-13(17)18/h1-2,5,11H,3-4,6,8H2,(H,17,18).
What are the key properties of 2-[4-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid?
2-[4-(3-cyano-4-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-(3-cyano-4-nitrophenyl)morpholin-2-yl]acetic acid is sourced from PubChem (CID 115499945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).