2-chloro-6-nitrobenzoic acid

C14H8Cl2N2O8 — CID 170923318

IUPAC2-chloro-6-nitrobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1[N+](=O)[O-].O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/2C7H4ClNO4/c2*8-4-2-1-3-5(9(12)13)6(4)7(10)11/h2*1-3H,(H,10,11)
InChIKeyHZYWBHQDMYECLC-UHFFFAOYSA-N
MW403.13 g/mol
LogP3.89
Rot. Bonds4

About 2-chloro-6-nitrobenzoic acid

2-chloro-6-nitrobenzoic acid (PubChem CID 170923318) has the molecular formula C14H8Cl2N2O8 and a molecular weight of 403.13 g/mol. Its IUPAC name is 2-chloro-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-chloro-6-nitrobenzoic acid
PubChem CID170923318
Molecular FormulaC14H8Cl2N2O8
Molecular Weight403.13 g/mol
Exact Mass401.97
IUPAC Name2-chloro-6-nitrobenzoic acid
SMILESO=C(O)c1c(Cl)cccc1[N+](=O)[O-].O=C(O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/2C7H4ClNO4/c2*8-4-2-1-3-5(9(12)13)6(4)7(10)11/h2*1-3H,(H,10,11)
InChIKeyHZYWBHQDMYECLC-UHFFFAOYSA-N
XLogP3.89
TPSA160.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.13
LogP ≤ 53.89
H-Bond Donors ≤ 52
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'}

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Related Compounds

sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131073347
CID 70569621
CID 70569621
2-fluoro-6-nitrobenzoic acid
CID 603758
2-bromo-1-(2-chloro-6-nitrophenyl)propan-1-one
CID 131270632
(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-(2-chloro-6-nitrophenyl)methanone
CID 63762267
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
CID 11251659
CID 11251659
sodium 2-carboxy-3-nitrobenzoate
CID 70569623
3-(2-chloro-6-nitrophenyl)prop-2-enoic acid
CID 53401627

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-nitrobenzoic acid?
The IUPAC name of 2-chloro-6-nitrobenzoic acid (CID 170923318) is 2-chloro-6-nitrobenzoic acid.
What is the SMILES notation for 2-chloro-6-nitrobenzoic acid?
The canonical SMILES for 2-chloro-6-nitrobenzoic acid is O=C(O)c1c(Cl)cccc1[N+](=O)[O-].O=C(O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-nitrobenzoic acid?
The InChIKey is HZYWBHQDMYECLC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H4ClNO4/c2*8-4-2-1-3-5(9(12)13)6(4)7(10)11/h2*1-3H,(H,10,11).
What are the key properties of 2-chloro-6-nitrobenzoic acid?
2-chloro-6-nitrobenzoic acid has a molecular weight of 403.13 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-nitrobenzoic acid is sourced from PubChem (CID 170923318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).