3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid

C9H5Cl2NO7 — CID 163364262

IUPAC3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid
SMILESCOC(=O)Oc1c(Cl)cc(C(=O)O)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5Cl2NO7/c1-18-9(15)19-7-4(10)2-3(8(13)14)6(5(7)11)12(16)17/h2H,1H3,(H,13,14)
InChIKeyVRKHVOWATHPJPH-UHFFFAOYSA-N
MW310.05 g/mol
LogP2.74
Rot. Bonds3

About 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid

3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid (PubChem CID 163364262) has the molecular formula C9H5Cl2NO7 and a molecular weight of 310.05 g/mol. Its IUPAC name is 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid
PubChem CID163364262
Molecular FormulaC9H5Cl2NO7
Molecular Weight310.05 g/mol
Exact Mass308.94
IUPAC Name3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid
SMILESCOC(=O)Oc1c(Cl)cc(C(=O)O)c([N+](=O)[O-])c1Cl
InChIInChI=1S/C9H5Cl2NO7/c1-18-9(15)19-7-4(10)2-3(8(13)14)6(5(7)11)12(16)17/h2H,1H3,(H,13,14)
InChIKeyVRKHVOWATHPJPH-UHFFFAOYSA-N
XLogP2.74
TPSA115.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.05
LogP ≤ 52.74
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(2,6-dichloro-4-fluoro-3-nitrophenyl) methyl carbonate
CID 10684426
3,4-dichloro-2-nitrobenzoic acid
CID 20516693
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
4,5-dimethoxy-2,3-dinitrobenzoic acid
CID 131843904
5-chloro-4-methoxy-2-nitrobenzoic acid
CID 21388739
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
methyl 4-acetamido-5-chloro-2-hydroxy-3-nitrobenzoate
CID 15125648
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
5-chloro-3-ethyl-2-nitrobenzoic acid
CID 70415463
3,5-dimethoxy-2-nitrobenzoic acid
CID 7472021
1,5-dichloro-2-methoxy-3,4-dinitrobenzene
CID 154201735
methyl 3-chloro-5-methyl-2-nitrobenzoate
CID 134646508

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid?
The IUPAC name of 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid (CID 163364262) is 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid.
What is the SMILES notation for 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid?
The canonical SMILES for 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid is COC(=O)Oc1c(Cl)cc(C(=O)O)c([N+](=O)[O-])c1Cl.
What is the InChIKey of 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid?
The InChIKey is VRKHVOWATHPJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2NO7/c1-18-9(15)19-7-4(10)2-3(8(13)14)6(5(7)11)12(16)17/h2H,1H3,(H,13,14).
What are the key properties of 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid?
3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid has a molecular weight of 310.05 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-methoxycarbonyloxy-2-nitrobenzoic acid is sourced from PubChem (CID 163364262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).