ethyl 4-chloro-2-formyl-6-nitrobenzoate

C10H8ClNO5 — CID 171006114

IUPACethyl 4-chloro-2-formyl-6-nitrobenzoate
SMILESCCOC(=O)c1c(C=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO5/c1-2-17-10(14)9-6(5-13)3-7(11)4-8(9)12(15)16/h3-5H,2H2,1H3
InChIKeyXTIUWXDEKWGZET-UHFFFAOYSA-N
MW257.63 g/mol
LogP2.24
Rot. Bonds4

About ethyl 4-chloro-2-formyl-6-nitrobenzoate

ethyl 4-chloro-2-formyl-6-nitrobenzoate (PubChem CID 171006114) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is ethyl 4-chloro-2-formyl-6-nitrobenzoate.

Molecular Properties

Compound Nameethyl 4-chloro-2-formyl-6-nitrobenzoate
PubChem CID171006114
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Nameethyl 4-chloro-2-formyl-6-nitrobenzoate
SMILESCCOC(=O)c1c(C=O)cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO5/c1-2-17-10(14)9-6(5-13)3-7(11)4-8(9)12(15)16/h3-5H,2H2,1H3
InChIKeyXTIUWXDEKWGZET-UHFFFAOYSA-N
XLogP2.24
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,4-dichloro-6-nitrobenzoate
CID 121228434
ethyl 2-amino-4-chloro-6-nitrobenzoate
CID 171022221
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
4-chloro-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)iminomethyl]-6-nitrophenolate
CID 7114221
ethyl 2-amino-5-chloro-3-nitrobenzoate
CID 151233060
ethyl 2-(5-formyl-4-methyl-2-nitrophenyl)acetate
CID 171010563
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
4-chloro-2-[(4-ethoxy-4-oxobutyl)iminomethyl]-6-nitrophenolate
CID 7606414
ethyl 2-(2-formyl-5-methoxy-4-nitrophenyl)acetate
CID 171024460
ethyl N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]carbamate
CID 4266436
ethyl 2-(5-cyano-2-formyl-4-nitrophenyl)acetate
CID 134654300
ethyl 2,4,6-trichlorobenzoate
CID 91733956

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-formyl-6-nitrobenzoate?
The IUPAC name of ethyl 4-chloro-2-formyl-6-nitrobenzoate (CID 171006114) is ethyl 4-chloro-2-formyl-6-nitrobenzoate.
What is the SMILES notation for ethyl 4-chloro-2-formyl-6-nitrobenzoate?
The canonical SMILES for ethyl 4-chloro-2-formyl-6-nitrobenzoate is CCOC(=O)c1c(C=O)cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of ethyl 4-chloro-2-formyl-6-nitrobenzoate?
The InChIKey is XTIUWXDEKWGZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c1-2-17-10(14)9-6(5-13)3-7(11)4-8(9)12(15)16/h3-5H,2H2,1H3.
What are the key properties of ethyl 4-chloro-2-formyl-6-nitrobenzoate?
ethyl 4-chloro-2-formyl-6-nitrobenzoate has a molecular weight of 257.63 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-formyl-6-nitrobenzoate is sourced from PubChem (CID 171006114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).