propyl 4-chloro-2-ethyl-3-nitrobenzoate

C12H14ClNO4 — CID 70403115

IUPACpropyl 4-chloro-2-ethyl-3-nitrobenzoate
SMILESCCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1CC
InChIInChI=1S/C12H14ClNO4/c1-3-7-18-12(15)9-5-6-10(13)11(14(16)17)8(9)4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyBSZAWMNJKJRNTM-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.38
Rot. Bonds5

About propyl 4-chloro-2-ethyl-3-nitrobenzoate

propyl 4-chloro-2-ethyl-3-nitrobenzoate (PubChem CID 70403115) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is propyl 4-chloro-2-ethyl-3-nitrobenzoate.

Molecular Properties

Compound Namepropyl 4-chloro-2-ethyl-3-nitrobenzoate
PubChem CID70403115
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namepropyl 4-chloro-2-ethyl-3-nitrobenzoate
SMILESCCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1CC
InChIInChI=1S/C12H14ClNO4/c1-3-7-18-12(15)9-5-6-10(13)11(14(16)17)8(9)4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyBSZAWMNJKJRNTM-UHFFFAOYSA-N
XLogP3.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.38
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

propyl 4-bromo-2-ethyl-3-nitrobenzoate
CID 70403485
hexyl 3-chloro-2-nitrobenzoate
CID 113333624
propyl 2,5-dichlorobenzoate
CID 43389536
propyl 4-hydroxy-2-nitrobenzoate
CID 154256873
tetrapropyl naphthalene-1,4,5,8-tetracarboxylate
CID 21270260
propyl 2-amino-4-chloro-3-(methoxymethyl)benzoate
CID 80712724
tert-butyl 2,4-dichloro-3-nitrobenzoate
CID 177149352
2-propoxyethyl 2-chloro-3-nitrobenzoate
CID 112580715
methyl 4-cyano-2-ethyl-3-nitrobenzoate
CID 134613560
2-(2-methylpropoxy)ethyl 3-chloro-2-nitrobenzoate
CID 106450544
propyl 4-methylsulfanyl-2-nitrobenzoate
CID 15020072
(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118

Frequently Asked Questions

What is the IUPAC name of propyl 4-chloro-2-ethyl-3-nitrobenzoate?
The IUPAC name of propyl 4-chloro-2-ethyl-3-nitrobenzoate (CID 70403115) is propyl 4-chloro-2-ethyl-3-nitrobenzoate.
What is the SMILES notation for propyl 4-chloro-2-ethyl-3-nitrobenzoate?
The canonical SMILES for propyl 4-chloro-2-ethyl-3-nitrobenzoate is CCCOC(=O)c1ccc(Cl)c([N+](=O)[O-])c1CC.
What is the InChIKey of propyl 4-chloro-2-ethyl-3-nitrobenzoate?
The InChIKey is BSZAWMNJKJRNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-7-18-12(15)9-5-6-10(13)11(14(16)17)8(9)4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of propyl 4-chloro-2-ethyl-3-nitrobenzoate?
propyl 4-chloro-2-ethyl-3-nitrobenzoate has a molecular weight of 271.70 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-chloro-2-ethyl-3-nitrobenzoate is sourced from PubChem (CID 70403115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).