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

C8H4ClF2NO5 — CID 171005265

IUPAC2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(OC(F)F)c1Cl
InChIInChI=1S/C8H4ClF2NO5/c9-6-4(7(13)14)1-3(12(15)16)2-5(6)17-8(10)11/h1-2,8H,(H,13,14)
InChIKeyKMWWPEHXUMQYDP-UHFFFAOYSA-N
MW267.57 g/mol
LogP2.55
Rot. Bonds4

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

2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid (PubChem CID 171005265) has the molecular formula C8H4ClF2NO5 and a molecular weight of 267.57 g/mol. Its IUPAC name is 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
PubChem CID171005265
Molecular FormulaC8H4ClF2NO5
Molecular Weight267.57 g/mol
Exact Mass266.97
IUPAC Name2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])cc(OC(F)F)c1Cl
InChIInChI=1S/C8H4ClF2NO5/c9-6-4(7(13)14)1-3(12(15)16)2-5(6)17-8(10)11/h1-2,8H,(H,13,14)
InChIKeyKMWWPEHXUMQYDP-UHFFFAOYSA-N
XLogP2.55
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.57
LogP ≤ 52.55
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

2,5-dichloro-3-(difluoromethoxy)benzoic acid
CID 119002973
2-[2-chloro-6-(difluoromethoxy)-4-nitrophenyl]acetic acid
CID 171007607
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
2-[2-(difluoromethoxy)-6-fluoro-4-nitrophenyl]acetic acid
CID 171032004
3-(bromomethyl)-2-chloro-5-nitrobenzoic acid
CID 171021188
5-amino-2-(difluoromethoxy)-4-nitrobenzoic acid
CID 66765408
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
1-[2-amino-6-(difluoromethoxy)-4-nitrophenyl]ethanone
CID 171034000
2,4-dichloro-5-(difluoromethoxy)benzoic acid
CID 119020292
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
2-(difluoromethoxy)-4-formyl-5-nitrobenzoic acid
CID 171027654
sodium 2-carboxy-6-methoxy-4-nitrophenolate
CID 139033764

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid?
The IUPAC name of 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid (CID 171005265) is 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid?
The canonical SMILES for 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])cc(OC(F)F)c1Cl.
What is the InChIKey of 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid?
The InChIKey is KMWWPEHXUMQYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClF2NO5/c9-6-4(7(13)14)1-3(12(15)16)2-5(6)17-8(10)11/h1-2,8H,(H,13,14).
What are the key properties of 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid?
2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid has a molecular weight of 267.57 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(difluoromethoxy)-5-nitrobenzoic acid is sourced from PubChem (CID 171005265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).