2-propoxyethyl 2-chloro-3-nitrobenzoate

C12H14ClNO5 — CID 112580715

IUPAC2-propoxyethyl 2-chloro-3-nitrobenzoate
SMILESCCCOCCOC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H14ClNO5/c1-2-6-18-7-8-19-12(15)9-4-3-5-10(11(9)13)14(16)17/h3-5H,2,6-8H2,1H3
InChIKeyWQEWVQYPDRZHDY-UHFFFAOYSA-N
MW287.70 g/mol
LogP2.83
Rot. Bonds7

About 2-propoxyethyl 2-chloro-3-nitrobenzoate

2-propoxyethyl 2-chloro-3-nitrobenzoate (PubChem CID 112580715) has the molecular formula C12H14ClNO5 and a molecular weight of 287.70 g/mol. Its IUPAC name is 2-propoxyethyl 2-chloro-3-nitrobenzoate.

Molecular Properties

Compound Name2-propoxyethyl 2-chloro-3-nitrobenzoate
PubChem CID112580715
Molecular FormulaC12H14ClNO5
Molecular Weight287.70 g/mol
Exact Mass287.06
IUPAC Name2-propoxyethyl 2-chloro-3-nitrobenzoate
SMILESCCCOCCOC(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H14ClNO5/c1-2-6-18-7-8-19-12(15)9-4-3-5-10(11(9)13)14(16)17/h3-5H,2,6-8H2,1H3
InChIKeyWQEWVQYPDRZHDY-UHFFFAOYSA-N
XLogP2.83
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

hexyl 2-chloro-3-nitrobenzoate
CID 112580730
3-methoxypropyl 2-chloro-3-nitrobenzoate
CID 112580719
2-propoxyethyl 4,5-difluoro-2-nitrobenzoate
CID 63840610
potassium 2-nitro-6-propoxycarbonylbenzoate
CID 139673957
2-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 115931099
3-methylbutan-2-yl 2-chloro-3-nitrobenzoate
CID 112580737
2-chloro-N-methyl-3-nitro-N-propylbenzamide
CID 112576268
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
2-propoxyethyl 4-bromo-3-nitrobenzoate
CID 63840465
2-chloro-N-(2-ethoxyethyl)-N-ethyl-3-nitrobenzamide
CID 115931233
2-propoxyethyl 2-sulfanylbenzoate
CID 107018768
ethyl 2-methyl-3-nitrobenzoate
CID 2985503

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl 2-chloro-3-nitrobenzoate?
The IUPAC name of 2-propoxyethyl 2-chloro-3-nitrobenzoate (CID 112580715) is 2-propoxyethyl 2-chloro-3-nitrobenzoate.
What is the SMILES notation for 2-propoxyethyl 2-chloro-3-nitrobenzoate?
The canonical SMILES for 2-propoxyethyl 2-chloro-3-nitrobenzoate is CCCOCCOC(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-propoxyethyl 2-chloro-3-nitrobenzoate?
The InChIKey is WQEWVQYPDRZHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO5/c1-2-6-18-7-8-19-12(15)9-4-3-5-10(11(9)13)14(16)17/h3-5H,2,6-8H2,1H3.
What are the key properties of 2-propoxyethyl 2-chloro-3-nitrobenzoate?
2-propoxyethyl 2-chloro-3-nitrobenzoate has a molecular weight of 287.70 g/mol, XLogP of 2.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl 2-chloro-3-nitrobenzoate is sourced from PubChem (CID 112580715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).