4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid

C12H16N2O5 — CID 61451352

IUPAC4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
SMILESCOCC(C)N(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(7-19-3)13(2)10-5-4-9(12(15)16)6-11(10)14(17)18/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyLVPZFNAKOGJQHX-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.76
Rot. Bonds6

About 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid

4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid (PubChem CID 61451352) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
PubChem CID61451352
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid
SMILESCOCC(C)N(C)c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O5/c1-8(7-19-3)13(2)10-5-4-9(12(15)16)6-11(10)14(17)18/h4-6,8H,7H2,1-3H3,(H,15,16)
InChIKeyLVPZFNAKOGJQHX-UHFFFAOYSA-N
XLogP1.76
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 ≤ 51.76
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

4-[methyl(1-methylsulfanylpropan-2-yl)amino]-3-nitrobenzoic acid
CID 112660417
4-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-nitrobenzoic acid
CID 45320146
4-[2-methoxyethyl(prop-2-enyl)amino]-3-nitrobenzoic acid
CID 103339112
4-[ethyl(propyl)amino]-3-nitrobenzoic acid
CID 43268917
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]-3-nitrobenzoic acid
CID 79380237
1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
4-(ethylamino)-N-(1-methoxypropan-2-yl)-N-methyl-3-nitrobenzamide
CID 60793718
4-(dimethylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 27659209
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
4-bromo-N-ethyl-N-(1-methoxypropan-2-yl)-3-nitrobenzamide
CID 60741118
[4-[ethyl(1-methoxypropan-2-yl)amino]-3-nitrophenyl]methanol
CID 55010631

Frequently Asked Questions

What is the IUPAC name of 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid?
The IUPAC name of 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid (CID 61451352) is 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid?
The canonical SMILES for 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid is COCC(C)N(C)c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid?
The InChIKey is LVPZFNAKOGJQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-8(7-19-3)13(2)10-5-4-9(12(15)16)6-11(10)14(17)18/h4-6,8H,7H2,1-3H3,(H,15,16).
What are the key properties of 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid?
4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methoxypropan-2-yl(methyl)amino]-3-nitrobenzoic acid is sourced from PubChem (CID 61451352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).