methyl 4-chloro-3-nitro-5-propylbenzoate

C11H12ClNO4 — CID 70463699

IUPACmethyl 4-chloro-3-nitro-5-propylbenzoate
SMILESCCCc1cc(C(=O)OC)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-4-7-5-8(11(14)17-2)6-9(10(7)12)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyJZOMTSXFUWLZQU-UHFFFAOYSA-N
MW257.67 g/mol
LogP2.99
Rot. Bonds4

About methyl 4-chloro-3-nitro-5-propylbenzoate

methyl 4-chloro-3-nitro-5-propylbenzoate (PubChem CID 70463699) has the molecular formula C11H12ClNO4 and a molecular weight of 257.67 g/mol. Its IUPAC name is methyl 4-chloro-3-nitro-5-propylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-nitro-5-propylbenzoate
PubChem CID70463699
Molecular FormulaC11H12ClNO4
Molecular Weight257.67 g/mol
Exact Mass257.05
IUPAC Namemethyl 4-chloro-3-nitro-5-propylbenzoate
SMILESCCCc1cc(C(=O)OC)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H12ClNO4/c1-3-4-7-5-8(11(14)17-2)6-9(10(7)12)13(15)16/h5-6H,3-4H2,1-2H3
InChIKeyJZOMTSXFUWLZQU-UHFFFAOYSA-N
XLogP2.99
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 52.99
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'}

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Related Compounds

methyl 4-chloro-3-nitro-5-sulfamoylbenzoate
CID 18945444
methyl 4-chloro-3-methoxy-5-nitrobenzoate;methyl 4-hydroxy-3-methoxy-5-nitrobenzoate
CID 159789127
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
methyl 4-[(4-chloro-3,5-dinitrobenzoyl)amino]benzoate
CID 4633777
methyl 3,5-bis(hydroxymethyl)-4-nitrobenzoate
CID 165176780
methyl 3,5-dichloro-4-nitrobenzoate
CID 131863205
methyl 3-hydroxy-4-methoxy-5-nitrobenzoate
CID 171036678
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
2-methylpropyl 4-chloro-3,5-dinitrobenzoate
CID 3479605
4-chloro-3,5-dinitrobenzoyl chloride
CID 23451564
ethene;methyl 4-nitro-3-(2-oxobutyl)benzoate
CID 18946688
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-nitro-5-propylbenzoate?
The IUPAC name of methyl 4-chloro-3-nitro-5-propylbenzoate (CID 70463699) is methyl 4-chloro-3-nitro-5-propylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-nitro-5-propylbenzoate?
The canonical SMILES for methyl 4-chloro-3-nitro-5-propylbenzoate is CCCc1cc(C(=O)OC)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of methyl 4-chloro-3-nitro-5-propylbenzoate?
The InChIKey is JZOMTSXFUWLZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4/c1-3-4-7-5-8(11(14)17-2)6-9(10(7)12)13(15)16/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 4-chloro-3-nitro-5-propylbenzoate?
methyl 4-chloro-3-nitro-5-propylbenzoate has a molecular weight of 257.67 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-nitro-5-propylbenzoate is sourced from PubChem (CID 70463699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).