2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid

C13H17N3O5 — CID 79082131

IUPAC2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCN1CCOC(CNc2ccc([N+](=O)[O-])cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-15-4-5-21-10(8-15)7-14-12-3-2-9(16(19)20)6-11(12)13(17)18/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyHFYYUKMJLWVQIB-UHFFFAOYSA-N
MW295.30 g/mol
LogP1.04
Rot. Bonds5

About 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid

2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid (PubChem CID 79082131) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
PubChem CID79082131
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid
SMILESCN1CCOC(CNc2ccc([N+](=O)[O-])cc2C(=O)O)C1
InChIInChI=1S/C13H17N3O5/c1-15-4-5-21-10(8-15)7-14-12-3-2-9(16(19)20)6-11(12)13(17)18/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyHFYYUKMJLWVQIB-UHFFFAOYSA-N
XLogP1.04
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 51.04
H-Bond Donors ≤ 52
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-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
2-chloro-N-[[(2R)-4-methylmorpholin-2-yl]methyl]-4-nitroaniline
CID 94825699
2-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-5-nitrobenzamide
CID 79078973
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-4-methylsulfonyl-2-nitroaniline
CID 95047975
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
ethyl 5-amino-2-[(4-methylmorpholin-2-yl)methylamino]benzoate
CID 79071225
4-fluoro-5-methoxy-N-[(4-methylmorpholin-2-yl)methyl]-2-nitroaniline
CID 133360531
CID 139465682
CID 139465682
4-[(4-methylmorpholin-2-yl)methylamino]pyridine-3-carboxamide
CID 133443007
6-methyl-N-[(4-methylmorpholin-2-yl)methyl]-5-nitropyridin-2-amine
CID 80712207
2-chloro-6-[(4-methylmorpholin-2-yl)methylamino]benzoic acid
CID 79072368
2-amino-5-[(4-methylmorpholin-2-yl)methylamino]benzamide
CID 79071800

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid (CID 79082131) is 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid is CN1CCOC(CNc2ccc([N+](=O)[O-])cc2C(=O)O)C1.
What is the InChIKey of 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid?
The InChIKey is HFYYUKMJLWVQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-15-4-5-21-10(8-15)7-14-12-3-2-9(16(19)20)6-11(12)13(17)18/h2-3,6,10,14H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid?
2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid has a molecular weight of 295.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylmorpholin-2-yl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 79082131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).