(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate

C14H9Cl2NO4 — CID 2707375

IUPAC(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2cccc(Cl)c2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2NO4/c1-8-9(4-2-6-11(8)17(19)20)14(18)21-12-7-3-5-10(15)13(12)16/h2-7H,1H3
InChIKeyXKLDDZAUEFNURV-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.43
Rot. Bonds3

About (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate

(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate (PubChem CID 2707375) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
PubChem CID2707375
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)Oc2cccc(Cl)c2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2NO4/c1-8-9(4-2-6-11(8)17(19)20)14(18)21-12-7-3-5-10(15)13(12)16/h2-7H,1H3
InChIKeyXKLDDZAUEFNURV-UHFFFAOYSA-N
XLogP4.43
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

ethyl 2-methyl-3-nitrobenzoate
CID 2985503
(4-phenylphenyl) 2-methyl-3-nitrobenzoate
CID 90481561
1-chloro-2-methyl-3-nitrobenzene
CID 6740
(2-chloro-3-nitrophenyl) acetate
CID 70379964
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
(2,3-dichlorophenyl) 2-fluorobenzoate
CID 91711756
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
2-O-methyl 6-O-(2-methyl-3-nitrophenyl) pyridine-2,6-dicarboxylate
CID 56796753
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079
1-(3-chloro-2-nitrophenoxy)-2-methyl-3-nitrobenzene
CID 104835380
[3-(2,4-dinitrobenzoyl)oxy-2-methylphenyl] 2,4-dinitrobenzoate
CID 3090029
(4-chloro-3,5-dimethylphenyl) 2-nitrobenzoate
CID 802677

Frequently Asked Questions

What is the IUPAC name of (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate?
The IUPAC name of (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate (CID 2707375) is (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate.
What is the SMILES notation for (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate?
The canonical SMILES for (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate is Cc1c(C(=O)Oc2cccc(Cl)c2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate?
The InChIKey is XKLDDZAUEFNURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c1-8-9(4-2-6-11(8)17(19)20)14(18)21-12-7-3-5-10(15)13(12)16/h2-7H,1H3.
What are the key properties of (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate?
(2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate has a molecular weight of 326.14 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dichlorophenyl) 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 2707375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).