5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid

C15H9NO9 — CID 3411477

IUPAC5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(C(=O)O)c1
InChIInChI=1S/C15H9NO9/c17-13(18)7-1-2-12(11(6-7)16(23)24)25-10-4-8(14(19)20)3-9(5-10)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMKKODOYJRMAENI-UHFFFAOYSA-N
MW347.24 g/mol
LogP2.48
Rot. Bonds6

About 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid

5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid (PubChem CID 3411477) has the molecular formula C15H9NO9 and a molecular weight of 347.24 g/mol. Its IUPAC name is 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid
PubChem CID3411477
Molecular FormulaC15H9NO9
Molecular Weight347.24 g/mol
Exact Mass347.03
IUPAC Name5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(Oc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(C(=O)O)c1
InChIInChI=1S/C15H9NO9/c17-13(18)7-1-2-12(11(6-7)16(23)24)25-10-4-8(14(19)20)3-9(5-10)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22)
InChIKeyMKKODOYJRMAENI-UHFFFAOYSA-N
XLogP2.48
TPSA164.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.24
LogP ≤ 52.48
H-Bond Donors ≤ 53
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'}

Analyze 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic 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

1,3-Benzenedicarboxylic acid, 5-(2-amino-4-(methoxycarbonyl)phenoxy)-, dimethyl ester
CID 653314
4-Methoxy-3-nitrobenzoic acid
CID 66640
3-(4-Nitrophenoxy)benzoic acid
CID 767919
4-(4-Nitrophenoxy)benzoic acid
CID 292066
4-Ethoxy-3-nitrobenzoic acid
CID 679478
Benzoic acid, 4-hydroxy-3-nitro-, ethyl ester
CID 87895
3-(2-Nitrophenoxy)benzoic acid
CID 691554
4-(3-Nitrophenoxy)phthalic acid
CID 787771
1,3-Dimethyl 5-(4-(methoxycarbonyl)-2-nitrophenoxy)-1,3-benzenedicarboxylate
CID 1270793
Methyl 4-methoxy-3-nitrobenzoate
CID 602104
Methyl 4-benzyloxy-3-nitrobenzoate
CID 289857
3-Nitro-4-(4-nitrophenoxy)benzoic acid
CID 246534

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid (CID 3411477) is 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(Oc2ccc(C(=O)O)cc2[N+](=O)[O-])cc(C(=O)O)c1.
What is the InChIKey of 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid?
The InChIKey is MKKODOYJRMAENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO9/c17-13(18)7-1-2-12(11(6-7)16(23)24)25-10-4-8(14(19)20)3-9(5-10)15(21)22/h1-6H,(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid?
5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid has a molecular weight of 347.24 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-2-nitrophenoxy)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 3411477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).