methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate

C15H9ClN2O8 — CID 28587997

IUPACmethyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN2O8/c1-25-15(20)12-6-9(16)2-3-13(12)26-14(19)8-4-10(17(21)22)7-11(5-8)18(23)24/h2-7H,1H3
InChIKeyDKLWVVLJHKMDHR-UHFFFAOYSA-N
MW380.70 g/mol
LogP3.16
Rot. Bonds5

About methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate

methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate (PubChem CID 28587997) has the molecular formula C15H9ClN2O8 and a molecular weight of 380.70 g/mol. Its IUPAC name is methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
PubChem CID28587997
Molecular FormulaC15H9ClN2O8
Molecular Weight380.70 g/mol
Exact Mass380.00
IUPAC Namemethyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C15H9ClN2O8/c1-25-15(20)12-6-9(16)2-3-13(12)26-14(19)8-4-10(17(21)22)7-11(5-8)18(23)24/h2-7H,1H3
InChIKeyDKLWVVLJHKMDHR-UHFFFAOYSA-N
XLogP3.16
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.70
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

methyl 5-chloro-2-[(5-nitro-2-pyridinyl)oxy]benzoate
CID 69420575
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
methyl 3-(4-chlorophenyl)-5-nitrobenzoate
CID 625971
methyl 2-[(4-chlorophenyl)methoxy]-5-nitrobenzoate
CID 91681746
methyl 5-chloro-2-(3-methyl-5-nitrophenyl)benzoate
CID 102257391
[4-chloro-2-[(2-chloro-4-nitrophenyl)carbamoyl]phenyl] 4-nitrobenzoate
CID 3976905
methyl 3-[(4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690575
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
methyl 3-[(2-benzoyl-4-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 1279650
methyl 3-[(5-chloro-2-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 740228
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
methyl 3-[4-(4-chloroanilino)benzoyl]-5-nitrobenzoate
CID 66628033

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate?
The IUPAC name of methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate (CID 28587997) is methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate.
What is the SMILES notation for methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate?
The canonical SMILES for methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate is COC(=O)c1cc(Cl)ccc1OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate?
The InChIKey is DKLWVVLJHKMDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2O8/c1-25-15(20)12-6-9(16)2-3-13(12)26-14(19)8-4-10(17(21)22)7-11(5-8)18(23)24/h2-7H,1H3.
What are the key properties of methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate?
methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate has a molecular weight of 380.70 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(3,5-dinitrobenzoyl)oxybenzoate is sourced from PubChem (CID 28587997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).