(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate

C16H12ClNO6 — CID 2976868

IUPAC(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H12ClNO6/c1-10(19)24-15-5-3-2-4-13(15)16(20)23-9-11-6-7-12(18(21)22)8-14(11)17/h2-8H,9H2,1H3
InChIKeySGSIXEHNACGOFK-UHFFFAOYSA-N
MW349.73 g/mol
LogP3.53
Rot. Bonds5

About (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate

(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate (PubChem CID 2976868) has the molecular formula C16H12ClNO6 and a molecular weight of 349.73 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
PubChem CID2976868
Molecular FormulaC16H12ClNO6
Molecular Weight349.73 g/mol
Exact Mass349.04
IUPAC Name(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate
SMILESCC(=O)Oc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C16H12ClNO6/c1-10(19)24-15-5-3-2-4-13(15)16(20)23-9-11-6-7-12(18(21)22)8-14(11)17/h2-8H,9H2,1H3
InChIKeySGSIXEHNACGOFK-UHFFFAOYSA-N
XLogP3.53
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 53.53
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl)methyl 2-iodobenzoate
CID 2977171
(2-chloro-4-nitrophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 2977425
[2-(4-nitrophenyl)-2-oxoethyl] 2-acetyloxybenzoate
CID 815642
(2-chloro-4-nitrophenyl) acetate
CID 14345185
(2-chloro-4-nitrophenyl)methyl thiophene-2-carboxylate
CID 2978048
hypochlorous acid;[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-acetyloxybenzoate
CID 158124338
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 40565879
(2-acetamidophenyl)methyl 2-acetyloxybenzoate
CID 20571663
2-acetyloxy-5-nitrobenzoic acid
CID 5211294
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284
[2-[chloro-(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 87425010
2-acetyloxyethyl 2-acetyloxybenzoate
CID 91699041

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate?
The IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate (CID 2976868) is (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate.
What is the SMILES notation for (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate?
The canonical SMILES for (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)OCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate?
The InChIKey is SGSIXEHNACGOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO6/c1-10(19)24-15-5-3-2-4-13(15)16(20)23-9-11-6-7-12(18(21)22)8-14(11)17/h2-8H,9H2,1H3.
What are the key properties of (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate?
(2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate has a molecular weight of 349.73 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)methyl 2-acetyloxybenzoate is sourced from PubChem (CID 2976868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).