2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid

C16H16N2O6 — CID 44721649

IUPAC2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
SMILESCOc1ccc(N(C)c2cc([N+](=O)[O-])ccc2C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O6/c1-17(10-5-7-14(23-2)15(9-10)24-3)13-8-11(18(21)22)4-6-12(13)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyGDBOICWCDAMJNY-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.08
Rot. Bonds6

About 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid

2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid (PubChem CID 44721649) has the molecular formula C16H16N2O6 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
PubChem CID44721649
Molecular FormulaC16H16N2O6
Molecular Weight332.31 g/mol
Exact Mass332.10
IUPAC Name2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid
SMILESCOc1ccc(N(C)c2cc([N+](=O)[O-])ccc2C(=O)O)cc1OC
InChIInChI=1S/C16H16N2O6/c1-17(10-5-7-14(23-2)15(9-10)24-3)13-8-11(18(21)22)4-6-12(13)16(19)20/h4-9H,1-3H3,(H,19,20)
InChIKeyGDBOICWCDAMJNY-UHFFFAOYSA-N
XLogP3.08
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
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

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CID 67791241
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2-(2-methoxy-5-methylphenyl)-4-nitrobenzoic acid
CID 53226249
N-(2-methoxy-5-nitrophenyl)-N-methylpropanamide
CID 59167877
2-methoxy-4-nitrobenzoate
CID 6995516
2-(dimethylamino)-N-(2-methoxy-5-nitrophenyl)-N-methylacetamide
CID 18980103
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
N-ethyl-2-methoxy-N-methyl-5-nitrobenzamide
CID 134005734
N-(2-methoxy-5-nitrophenyl)-N-propan-2-ylacetamide
CID 59092898
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2-acetyloxy-5-nitrobenzoic acid
CID 5211294

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid?
The IUPAC name of 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid (CID 44721649) is 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid is COc1ccc(N(C)c2cc([N+](=O)[O-])ccc2C(=O)O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid?
The InChIKey is GDBOICWCDAMJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6/c1-17(10-5-7-14(23-2)15(9-10)24-3)13-8-11(18(21)22)4-6-12(13)16(19)20/h4-9H,1-3H3,(H,19,20).
What are the key properties of 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid?
2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid has a molecular weight of 332.31 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 44721649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).