5-chloro-2-methoxy-3-nitrobenzoic acid

C8H6ClNO5 — CID 43449069

IUPAC5-chloro-2-methoxy-3-nitrobenzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO5/c1-15-7-5(8(11)12)2-4(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyBNPVOSZKWOIXHK-UHFFFAOYSA-N
MW231.59 g/mol
LogP1.96
Rot. Bonds3

About 5-chloro-2-methoxy-3-nitrobenzoic acid

5-chloro-2-methoxy-3-nitrobenzoic acid (PubChem CID 43449069) has the molecular formula C8H6ClNO5 and a molecular weight of 231.59 g/mol. Its IUPAC name is 5-chloro-2-methoxy-3-nitrobenzoic acid.

Molecular Properties

Compound Name5-chloro-2-methoxy-3-nitrobenzoic acid
PubChem CID43449069
Molecular FormulaC8H6ClNO5
Molecular Weight231.59 g/mol
Exact Mass230.99
IUPAC Name5-chloro-2-methoxy-3-nitrobenzoic acid
SMILESCOc1c(C(=O)O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6ClNO5/c1-15-7-5(8(11)12)2-4(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12)
InChIKeyBNPVOSZKWOIXHK-UHFFFAOYSA-N
XLogP1.96
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.59
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-methoxy-3,5-dinitrobenzoic acid
CID 606681
5-chloro-3-nitro-2-(trifluoromethylsulfonyloxy)benzoic acid
CID 23033925
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
5-(diethylsulfamoyl)-2-methoxy-3-nitrobenzoic acid
CID 139918878
2-(difluoromethoxy)-5-methoxy-3-nitrobenzoic acid
CID 119015385
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
5-chloro-3-(dimethylamino)-2-methoxybenzoic acid
CID 10728138
4-chloro-2-(5-chloro-2-methoxy-3-nitrophenyl)sulfanyl-6-nitrophenol
CID 51358063
1-(2,5-dichloro-3-nitrophenyl)ethanone
CID 10036984
5-chloro-2-methoxy-3-(methoxymethyl)benzoic acid
CID 83894548
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
3-hydroxy-2-methoxy-4-nitrobenzoic acid
CID 58316178

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-3-nitrobenzoic acid?
The IUPAC name of 5-chloro-2-methoxy-3-nitrobenzoic acid (CID 43449069) is 5-chloro-2-methoxy-3-nitrobenzoic acid.
What is the SMILES notation for 5-chloro-2-methoxy-3-nitrobenzoic acid?
The canonical SMILES for 5-chloro-2-methoxy-3-nitrobenzoic acid is COc1c(C(=O)O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-2-methoxy-3-nitrobenzoic acid?
The InChIKey is BNPVOSZKWOIXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClNO5/c1-15-7-5(8(11)12)2-4(9)3-6(7)10(13)14/h2-3H,1H3,(H,11,12).
What are the key properties of 5-chloro-2-methoxy-3-nitrobenzoic acid?
5-chloro-2-methoxy-3-nitrobenzoic acid has a molecular weight of 231.59 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-3-nitrobenzoic acid is sourced from PubChem (CID 43449069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).