5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid

C13H18N2O6 — CID 146673793

IUPAC5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OCCCN(C)C
InChIInChI=1S/C13H18N2O6/c1-14(2)5-4-6-21-12-7-9(13(16)17)10(15(18)19)8-11(12)20-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyATKZDUXWLWUPRL-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.63
Rot. Bonds8

About 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid

5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid (PubChem CID 146673793) has the molecular formula C13H18N2O6 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
PubChem CID146673793
Molecular FormulaC13H18N2O6
Molecular Weight298.30 g/mol
Exact Mass298.12
IUPAC Name5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
SMILESCOc1cc([N+](=O)[O-])c(C(=O)O)cc1OCCCN(C)C
InChIInChI=1S/C13H18N2O6/c1-14(2)5-4-6-21-12-7-9(13(16)17)10(15(18)19)8-11(12)20-3/h7-8H,4-6H2,1-3H3,(H,16,17)
InChIKeyATKZDUXWLWUPRL-UHFFFAOYSA-N
XLogP1.63
TPSA102.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
4,5-dimethoxy-2-nitrobenzoic acid;2-methylprop-2-enoic acid
CID 175208257
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
[4-[2-(dimethylamino)ethoxy]-5-methoxy-2-nitrophenyl]methanol
CID 43311741
1-(4,5-dimethoxy-2-nitrophenyl)-2-(dimethylamino)ethanone
CID 170896249
5-methoxy-2-nitro-4-(1,3-thiazol-4-ylmethoxy)benzoic acid
CID 43311669
CID 156673633
CID 156673633

Frequently Asked Questions

What is the IUPAC name of 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid?
The IUPAC name of 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid (CID 146673793) is 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid?
The canonical SMILES for 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid is COc1cc([N+](=O)[O-])c(C(=O)O)cc1OCCCN(C)C.
What is the InChIKey of 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid?
The InChIKey is ATKZDUXWLWUPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6/c1-14(2)5-4-6-21-12-7-9(13(16)17)10(15(18)19)8-11(12)20-3/h7-8H,4-6H2,1-3H3,(H,16,17).
What are the key properties of 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid?
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid has a molecular weight of 298.30 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid is sourced from PubChem (CID 146673793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).