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

C14H9ClN2O6 — CID 2725615

IUPAC(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O6/c1-8-2-5-13(12(6-8)17(21)22)23-14(18)10-4-3-9(15)7-11(10)16(19)20/h2-7H,1H3
InChIKeyRCVOHMGXBKLPOP-UHFFFAOYSA-N
MW336.69 g/mol
LogP3.68
Rot. Bonds4

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

(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate (PubChem CID 2725615) has the molecular formula C14H9ClN2O6 and a molecular weight of 336.69 g/mol. Its IUPAC name is (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
PubChem CID2725615
Molecular FormulaC14H9ClN2O6
Molecular Weight336.69 g/mol
Exact Mass336.01
IUPAC Name(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate
SMILESCc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C14H9ClN2O6/c1-8-2-5-13(12(6-8)17(21)22)23-14(18)10-4-3-9(15)7-11(10)16(19)20/h2-7H,1H3
InChIKeyRCVOHMGXBKLPOP-UHFFFAOYSA-N
XLogP3.68
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.69
LogP ≤ 53.68
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

4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
1-(5-chloro-2-nitrophenoxy)-4-methyl-2-nitrobenzene
CID 133389386
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
(2-ethyl-5-methylpyrazol-3-yl) 4-chloro-2-nitrobenzoate
CID 13292176
1-[2-(2,4-dichlorophenoxy)ethoxy]-4-methyl-2-nitrobenzene
CID 57398735
4-methyl-1-(4-methyl-2-nitrophenoxy)-2-nitrobenzene
CID 19897914
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
3-(4-chloro-2-nitrophenoxy)-3-oxopropanoic acid
CID 54286951
4-methyl-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395720
(2-formyl-6-methoxyphenyl) 4-chloro-2-nitrobenzoate
CID 802015
(2R)-2-(4-chloro-2-nitrophenoxy)-1-(4-methylphenyl)propan-1-one
CID 7990738
(4-chloro-2-methylphenyl) 4-methyl-3-nitrobenzoate
CID 19172641

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate?
The IUPAC name of (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate (CID 2725615) is (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate.
What is the SMILES notation for (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate?
The canonical SMILES for (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate is Cc1ccc(OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate?
The InChIKey is RCVOHMGXBKLPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O6/c1-8-2-5-13(12(6-8)17(21)22)23-14(18)10-4-3-9(15)7-11(10)16(19)20/h2-7H,1H3.
What are the key properties of (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate?
(4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate has a molecular weight of 336.69 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-nitrophenyl) 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2725615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).