4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid

C13H17NO8 — CID 23107612

IUPAC4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
SMILESCOCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCOC
InChIInChI=1S/C13H17NO8/c1-19-3-5-21-11-7-9(13(15)16)10(14(17)18)8-12(11)22-6-4-20-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyBVZLOXBXCDSRNS-UHFFFAOYSA-N
MW315.28 g/mol
LogP1.34
Rot. Bonds10

About 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid

4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid (PubChem CID 23107612) has the molecular formula C13H17NO8 and a molecular weight of 315.28 g/mol. Its IUPAC name is 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
PubChem CID23107612
Molecular FormulaC13H17NO8
Molecular Weight315.28 g/mol
Exact Mass315.10
IUPAC Name4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
SMILESCOCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCOC
InChIInChI=1S/C13H17NO8/c1-19-3-5-21-11-7-9(13(15)16)10(14(17)18)8-12(11)22-6-4-20-2/h7-8H,3-6H2,1-2H3,(H,15,16)
InChIKeyBVZLOXBXCDSRNS-UHFFFAOYSA-N
XLogP1.34
TPSA117.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

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Related Compounds

4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
4-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560497
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate
CID 11186961
5-[3-(dimethylamino)propoxy]-4-methoxy-2-nitrobenzoic acid
CID 146673793
4-[3-(dimethylamino)propoxy]-5-methoxy-2-nitrobenzoic acid
CID 114525458
4-[5-(2-butoxy-4-carboxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 90433166
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
5-amino-2-nitro-4-octoxybenzoic acid
CID 22131796
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid?
The IUPAC name of 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid (CID 23107612) is 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid.
What is the SMILES notation for 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid?
The canonical SMILES for 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid is COCCOc1cc(C(=O)O)c([N+](=O)[O-])cc1OCCOC.
What is the InChIKey of 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid?
The InChIKey is BVZLOXBXCDSRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO8/c1-19-3-5-21-11-7-9(13(15)16)10(14(17)18)8-12(11)22-6-4-20-2/h7-8H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid?
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid has a molecular weight of 315.28 g/mol, XLogP of 1.34, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid is sourced from PubChem (CID 23107612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).