(5-formyl-2-nitrophenyl) 3-chlorobenzoate

C14H8ClNO5 — CID 155923770

IUPAC(5-formyl-2-nitrophenyl) 3-chlorobenzoate
SMILESO=Cc1ccc([N+](=O)[O-])c(OC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H8ClNO5/c15-11-3-1-2-10(7-11)14(18)21-13-6-9(8-17)4-5-12(13)16(19)20/h1-8H
InChIKeyIWVMASWCELCYEY-UHFFFAOYSA-N
MW305.67 g/mol
LogP3.28
Rot. Bonds4

About (5-formyl-2-nitrophenyl) 3-chlorobenzoate

(5-formyl-2-nitrophenyl) 3-chlorobenzoate (PubChem CID 155923770) has the molecular formula C14H8ClNO5 and a molecular weight of 305.67 g/mol. Its IUPAC name is (5-formyl-2-nitrophenyl) 3-chlorobenzoate.

Molecular Properties

Compound Name(5-formyl-2-nitrophenyl) 3-chlorobenzoate
PubChem CID155923770
Molecular FormulaC14H8ClNO5
Molecular Weight305.67 g/mol
Exact Mass305.01
IUPAC Name(5-formyl-2-nitrophenyl) 3-chlorobenzoate
SMILESO=Cc1ccc([N+](=O)[O-])c(OC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H8ClNO5/c15-11-3-1-2-10(7-11)14(18)21-13-6-9(8-17)4-5-12(13)16(19)20/h1-8H
InChIKeyIWVMASWCELCYEY-UHFFFAOYSA-N
XLogP3.28
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 53.28
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-nitrophenyl) 3-chlorobenzoate
CID 836200
(2-ethoxy-4-formylphenyl) 4-chloro-3-nitrobenzoate
CID 804677
[4-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2-methoxyphenyl] 3-chlorobenzoate
CID 19171712
3-(5-chloro-2-nitrophenoxy)benzaldehyde
CID 63944247
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
(2-hydroxyphenyl) 3-chlorobenzoate
CID 4525221
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
(2-nitrophenyl)methyl 3-chlorobenzoate
CID 7838586
(5-fluoro-2-nitrophenyl) 3-methoxybenzoate
CID 530765
(3-methyl-4-nitroanilino) 3-chlorobenzoate
CID 87876838
1-O-ethyl 3-O-(5-fluoro-2-nitrophenyl) benzene-1,3-dicarboxylate
CID 91727008

Frequently Asked Questions

What is the IUPAC name of (5-formyl-2-nitrophenyl) 3-chlorobenzoate?
The IUPAC name of (5-formyl-2-nitrophenyl) 3-chlorobenzoate (CID 155923770) is (5-formyl-2-nitrophenyl) 3-chlorobenzoate.
What is the SMILES notation for (5-formyl-2-nitrophenyl) 3-chlorobenzoate?
The canonical SMILES for (5-formyl-2-nitrophenyl) 3-chlorobenzoate is O=Cc1ccc([N+](=O)[O-])c(OC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of (5-formyl-2-nitrophenyl) 3-chlorobenzoate?
The InChIKey is IWVMASWCELCYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO5/c15-11-3-1-2-10(7-11)14(18)21-13-6-9(8-17)4-5-12(13)16(19)20/h1-8H.
What are the key properties of (5-formyl-2-nitrophenyl) 3-chlorobenzoate?
(5-formyl-2-nitrophenyl) 3-chlorobenzoate has a molecular weight of 305.67 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-formyl-2-nitrophenyl) 3-chlorobenzoate is sourced from PubChem (CID 155923770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).