4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid

C12H16N2O5 — CID 151745509

IUPAC4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
SMILESCOCCN(C)c1cc(C)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8-6-10(13(2)4-5-19-3)11(14(17)18)7-9(8)12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyRNKWTHGFLPRZPI-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.68
Rot. Bonds6

About 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid

4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid (PubChem CID 151745509) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
PubChem CID151745509
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
SMILESCOCCN(C)c1cc(C)c(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8-6-10(13(2)4-5-19-3)11(14(17)18)7-9(8)12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyRNKWTHGFLPRZPI-UHFFFAOYSA-N
XLogP1.68
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.68
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

1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
N-(2-methoxyethyl)-N,4-dimethyl-2-nitroaniline
CID 143918275
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
4-[2-methoxyethyl(methyl)amino]-2-methylbenzoic acid
CID 62135793
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170
2-chloro-5-methoxy-N-(2-methoxyethyl)-N-methyl-4-nitroaniline
CID 142513074
2-fluoro-5-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 113442915
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112

Frequently Asked Questions

What is the IUPAC name of 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid?
The IUPAC name of 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid (CID 151745509) is 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid.
What is the SMILES notation for 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid?
The canonical SMILES for 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid is COCCN(C)c1cc(C)c(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid?
The InChIKey is RNKWTHGFLPRZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8-6-10(13(2)4-5-19-3)11(14(17)18)7-9(8)12(15)16/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid?
4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid is sourced from PubChem (CID 151745509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).