2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid

C14H18N2O6 — CID 175238425

IUPAC2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCCCN2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c17-14(18)13-11(16(19)20)3-1-4-12(13)22-8-2-5-15-6-9-21-10-7-15/h1,3-4H,2,5-10H2,(H,17,18)
InChIKeyWYNXJBXRACSYLK-UHFFFAOYSA-N
MW310.31 g/mol
LogP1.39
Rot. Bonds7

About 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid

2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid (PubChem CID 175238425) has the molecular formula C14H18N2O6 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
PubChem CID175238425
Molecular FormulaC14H18N2O6
Molecular Weight310.31 g/mol
Exact Mass310.12
IUPAC Name2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid
SMILESO=C(O)c1c(OCCCN2CCOCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H18N2O6/c17-14(18)13-11(16(19)20)3-1-4-12(13)22-8-2-5-15-6-9-21-10-7-15/h1,3-4H,2,5-10H2,(H,17,18)
InChIKeyWYNXJBXRACSYLK-UHFFFAOYSA-N
XLogP1.39
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2-nitrophenoxy)propyl]morpholine
CID 2232477
2-(3-fluoropropoxy)-6-nitrobenzoic acid
CID 107341286
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-chloro-3-nitrophenol;4-[2-(2-chloro-3-nitrophenoxy)ethyl]morpholine
CID 159494926
2-(3-ethylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341226
2-(3-methylsulfonylpropoxy)-6-nitrobenzoic acid
CID 107341239
2-nitro-6-[2-(oxolan-2-yl)ethoxy]benzoic acid
CID 107341160
2-[2-(2-methylpyrazol-3-yl)ethoxy]-6-nitrobenzoic acid
CID 107341234
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
4-[2-(4-nitronaphthalen-1-yl)oxyethyl]morpholine
CID 11991204
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
(2-nitrophenyl) 2-morpholin-4-ylacetate
CID 164900000

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid?
The IUPAC name of 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid (CID 175238425) is 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid.
What is the SMILES notation for 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid?
The canonical SMILES for 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid is O=C(O)c1c(OCCCN2CCOCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid?
The InChIKey is WYNXJBXRACSYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6/c17-14(18)13-11(16(19)20)3-1-4-12(13)22-8-2-5-15-6-9-21-10-7-15/h1,3-4H,2,5-10H2,(H,17,18).
What are the key properties of 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid?
2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid has a molecular weight of 310.31 g/mol, XLogP of 1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropoxy)-6-nitrobenzoic acid is sourced from PubChem (CID 175238425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).