ethyl 4-(2-chloro-5-nitrophenyl)benzoate

C15H12ClNO4 — CID 59822393

IUPACethyl 4-(2-chloro-5-nitrophenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClNO4/c1-2-21-15(18)11-5-3-10(4-6-11)13-9-12(17(19)20)7-8-14(13)16/h3-9H,2H2,1H3
InChIKeyIWIMVOGJVDTWHK-UHFFFAOYSA-N
MW305.72 g/mol
LogP4.09
Rot. Bonds4

About ethyl 4-(2-chloro-5-nitrophenyl)benzoate

ethyl 4-(2-chloro-5-nitrophenyl)benzoate (PubChem CID 59822393) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is ethyl 4-(2-chloro-5-nitrophenyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloro-5-nitrophenyl)benzoate
PubChem CID59822393
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Nameethyl 4-(2-chloro-5-nitrophenyl)benzoate
SMILESCCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H12ClNO4/c1-2-21-15(18)11-5-3-10(4-6-11)13-9-12(17(19)20)7-8-14(13)16/h3-9H,2H2,1H3
InChIKeyIWIMVOGJVDTWHK-UHFFFAOYSA-N
XLogP4.09
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 54.09
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

1-chloro-2-(4-methylphenyl)-4-nitrobenzene;formamide
CID 144972005
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ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
CID 91879474
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063
ethyl 4-[(2-chloro-5-nitrobenzoyl)-(pyridin-3-ylmethyl)amino]benzoate
CID 22781124
6-ethoxycarbonylazulene-2-carboxylate
CID 101434282
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-nitrobenzoate
CID 3553741
ethyl N-(2-chloro-5-nitrophenyl)carbamate
CID 766427

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloro-5-nitrophenyl)benzoate?
The IUPAC name of ethyl 4-(2-chloro-5-nitrophenyl)benzoate (CID 59822393) is ethyl 4-(2-chloro-5-nitrophenyl)benzoate.
What is the SMILES notation for ethyl 4-(2-chloro-5-nitrophenyl)benzoate?
The canonical SMILES for ethyl 4-(2-chloro-5-nitrophenyl)benzoate is CCOC(=O)c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of ethyl 4-(2-chloro-5-nitrophenyl)benzoate?
The InChIKey is IWIMVOGJVDTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-2-21-15(18)11-5-3-10(4-6-11)13-9-12(17(19)20)7-8-14(13)16/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(2-chloro-5-nitrophenyl)benzoate?
ethyl 4-(2-chloro-5-nitrophenyl)benzoate has a molecular weight of 305.72 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloro-5-nitrophenyl)benzoate is sourced from PubChem (CID 59822393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).