4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate

C20H22Cl2N2O11 — CID 158238817

IUPAC4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
SMILESCOCCO.COCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO5.C7H4ClNO4.C3H8O2/c1-16-4-5-17-10(13)7-2-3-8(11)9(6-7)12(14)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-3-2-4/h2-3,6H,4-5H2,1H3;1-3H,(H,10,11);4H,2-3H2,1H3
InChIKeyGFHKCKDTUVAGQQ-UHFFFAOYSA-N
MW537.31 g/mol
LogP3.62
Rot. Bonds9

About 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate

4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate (PubChem CID 158238817) has the molecular formula C20H22Cl2N2O11 and a molecular weight of 537.31 g/mol. Its IUPAC name is 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
PubChem CID158238817
Molecular FormulaC20H22Cl2N2O11
Molecular Weight537.31 g/mol
Exact Mass536.06
IUPAC Name4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate
SMILESCOCCO.COCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10ClNO5.C7H4ClNO4.C3H8O2/c1-16-4-5-17-10(13)7-2-3-8(11)9(6-7)12(14)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-3-2-4/h2-3,6H,4-5H2,1H3;1-3H,(H,10,11);4H,2-3H2,1H3
InChIKeyGFHKCKDTUVAGQQ-UHFFFAOYSA-N
XLogP3.62
TPSA188.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

2-[2-(2-hydroxyethoxy)ethoxy]ethyl 4-chloro-3-nitrobenzoate
CID 72712613
2-(3-methoxypropoxy)ethyl 4-chloro-3-nitrobenzoate
CID 103181389
(3-methoxy-3-methylbutyl) 4-chloro-3-nitrobenzoate
CID 102978971
[2-[bis(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 3438034
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
[(E)-but-2-enyl] 4-chloro-3-nitrobenzoate
CID 55449065
[2-oxo-2-(4-propylphenyl)ethyl] 4-chloro-3-nitrobenzoate
CID 7764857
(3,4,5-trimethoxyphenyl)methyl 4-chloro-3-nitrobenzoate
CID 9095593
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
4-chloro-3-nitrobenzohydrazide
CID 3704353
ethyl 4-[2-(4-chloro-3-nitrobenzoyl)oxyacetyl]piperazine-1-carboxylate
CID 7764962
[(1S,3R)-2,2-dichloro-3-[(4-chloro-3-nitrobenzoyl)oxymethyl]cyclopropyl]methyl 4-chloro-3-nitrobenzoate
CID 2129487

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate?
The IUPAC name of 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate (CID 158238817) is 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate?
The canonical SMILES for 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate is COCCO.COCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate?
The InChIKey is GFHKCKDTUVAGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO5.C7H4ClNO4.C3H8O2/c1-16-4-5-17-10(13)7-2-3-8(11)9(6-7)12(14)15;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-3-2-4/h2-3,6H,4-5H2,1H3;1-3H,(H,10,11);4H,2-3H2,1H3.
What are the key properties of 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate?
4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate has a molecular weight of 537.31 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitrobenzoic acid;2-methoxyethanol;2-methoxyethyl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 158238817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).