4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid

C17H16N4O8 — CID 10597335

IUPAC4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
SMILESCOc1ccc(NC(=O)C(C)Nc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O8/c1-9(16(22)19-11-3-5-12(29-2)6-4-11)18-15-13(20(25)26)7-10(17(23)24)8-14(15)21(27)28/h3-9,18H,1-2H3,(H,19,22)(H,23,24)
InChIKeyFTIRTXDRBHYOEL-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.65
Rot. Bonds8

About 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid

4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid (PubChem CID 10597335) has the molecular formula C17H16N4O8 and a molecular weight of 404.34 g/mol. Its IUPAC name is 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
PubChem CID10597335
Molecular FormulaC17H16N4O8
Molecular Weight404.34 g/mol
Exact Mass404.10
IUPAC Name4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid
SMILESCOc1ccc(NC(=O)C(C)Nc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H16N4O8/c1-9(16(22)19-11-3-5-12(29-2)6-4-11)18-15-13(20(25)26)7-10(17(23)24)8-14(15)21(27)28/h3-9,18H,1-2H3,(H,19,22)(H,23,24)
InChIKeyFTIRTXDRBHYOEL-UHFFFAOYSA-N
XLogP2.65
TPSA173.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[4-(4-methoxyanilino)-3,5-dinitrobenzoyl]amino]benzoic acid
CID 5241323
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-methyl-3,5-dinitrobenzoate
CID 4570787
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 3282059
4-(4-methoxyanilino)-3,5-dinitrobenzoyl chloride
CID 132593901
4-[[(2S)-butan-2-yl]amino]-3,5-dinitrobenzoic acid
CID 7103891
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
5-methoxy-N-[4-(2-methylpropanoylamino)phenyl]-2-nitrobenzamide
CID 47847255
2-(3-methyl-4-nitroanilino)-N-phenylpropanamide
CID 133310966
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-[[(2R)-2-(4-methoxyphenoxy)propanoyl]amino]benzoic acid
CID 719424
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
4-[[1-(methylamino)-1-oxopropan-2-yl]amino]-3-nitrobenzoic acid
CID 61467854

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid?
The IUPAC name of 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid (CID 10597335) is 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid.
What is the SMILES notation for 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid?
The canonical SMILES for 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid is COc1ccc(NC(=O)C(C)Nc2c([N+](=O)[O-])cc(C(=O)O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid?
The InChIKey is FTIRTXDRBHYOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O8/c1-9(16(22)19-11-3-5-12(29-2)6-4-11)18-15-13(20(25)26)7-10(17(23)24)8-14(15)21(27)28/h3-9,18H,1-2H3,(H,19,22)(H,23,24).
What are the key properties of 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid?
4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid has a molecular weight of 404.34 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methoxyanilino)-1-oxopropan-2-yl]amino]-3,5-dinitrobenzoic acid is sourced from PubChem (CID 10597335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).