3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid

C10H10ClNO6 — CID 107186692

IUPAC3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
SMILESCOCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H10ClNO6/c1-17-2-3-18-9-7(10(13)14)4-6(12(15)16)5-8(9)11/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyFBEGJZQFSCDGDK-UHFFFAOYSA-N
MW275.64 g/mol
LogP1.97
Rot. Bonds6

About 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid

3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid (PubChem CID 107186692) has the molecular formula C10H10ClNO6 and a molecular weight of 275.64 g/mol. Its IUPAC name is 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
PubChem CID107186692
Molecular FormulaC10H10ClNO6
Molecular Weight275.64 g/mol
Exact Mass275.02
IUPAC Name3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
SMILESCOCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C10H10ClNO6/c1-17-2-3-18-9-7(10(13)14)4-6(12(15)16)5-8(9)11/h4-5H,2-3H2,1H3,(H,13,14)
InChIKeyFBEGJZQFSCDGDK-UHFFFAOYSA-N
XLogP1.97
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.64
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-chloro-5-nitro-2-pentoxybenzoic acid
CID 107186793
3-chloro-2-[3-(dimethylamino)propoxy]-5-nitrobenzoic acid
CID 107186828
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
3-methyl-5-nitro-2-propoxybenzoic acid
CID 100583197
2-methoxy-3,5-dinitrobenzoic acid
CID 606681
methyl 2,3-bis(2-methoxyethoxy)-5-nitrobenzoate
CID 66890297
3-ethoxy-5-nitro-2-propoxybenzoic acid
CID 100583944
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
3-chloro-2-[(2-hydroxy-3-methoxypropyl)amino]-5-nitrobenzoic acid
CID 107190798
(2,6-dichloro-4-nitrophenyl) acetate
CID 53440733
3-chloro-2-(4-iodophenoxy)-5-nitrobenzoic acid
CID 107186775

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid?
The IUPAC name of 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid (CID 107186692) is 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid?
The canonical SMILES for 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid is COCCOc1c(Cl)cc([N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid?
The InChIKey is FBEGJZQFSCDGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO6/c1-17-2-3-18-9-7(10(13)14)4-6(12(15)16)5-8(9)11/h4-5H,2-3H2,1H3,(H,13,14).
What are the key properties of 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid?
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid has a molecular weight of 275.64 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 107186692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).