(4-formylphenyl) 2-cyanoacetate

C10H7NO3 — CID 71409107

IUPAC(4-formylphenyl) 2-cyanoacetate
SMILESN#CCC(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C10H7NO3/c11-6-5-10(13)14-9-3-1-8(7-12)2-4-9/h1-4,7H,5H2
InChIKeyBNPJJFPONHHMJU-UHFFFAOYSA-N
MW189.17 g/mol
LogP1.32
Rot. Bonds3

About (4-formylphenyl) 2-cyanoacetate

(4-formylphenyl) 2-cyanoacetate (PubChem CID 71409107) has the molecular formula C10H7NO3 and a molecular weight of 189.17 g/mol. Its IUPAC name is (4-formylphenyl) 2-cyanoacetate.

Molecular Properties

Compound Name(4-formylphenyl) 2-cyanoacetate
PubChem CID71409107
Molecular FormulaC10H7NO3
Molecular Weight189.17 g/mol
Exact Mass189.04
IUPAC Name(4-formylphenyl) 2-cyanoacetate
SMILESN#CCC(=O)Oc1ccc(C=O)cc1
InChIInChI=1S/C10H7NO3/c11-6-5-10(13)14-9-3-1-8(7-12)2-4-9/h1-4,7H,5H2
InChIKeyBNPJJFPONHHMJU-UHFFFAOYSA-N
XLogP1.32
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-(4-formylphenoxy)-4-oxobutanoic acid
CID 71362683
(4-formylphenyl) 4-bromobutanoate
CID 162787582
(4-formylphenyl) hexanoate
CID 3084911
4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate
CID 91308324
(4-formylphenyl) 2-(4-methoxyphenyl)acetate
CID 39199740
2-cyano-N-[(4-formylphenyl)methyl]acetamide
CID 88911411
[4-[(Z)-1-(4-formylphenyl)-2-phenylbut-1-enyl]phenyl] propanoate
CID 86760739
(4-formylphenyl) octanoate;4-hydroxybenzaldehyde
CID 161257704
(4-formylphenyl) 2-bromo-2-methylbutanoate
CID 143162824
4-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
benzyl (4-formylphenyl) carbonate
CID 11334337

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 2-cyanoacetate?
The IUPAC name of (4-formylphenyl) 2-cyanoacetate (CID 71409107) is (4-formylphenyl) 2-cyanoacetate.
What is the SMILES notation for (4-formylphenyl) 2-cyanoacetate?
The canonical SMILES for (4-formylphenyl) 2-cyanoacetate is N#CCC(=O)Oc1ccc(C=O)cc1.
What is the InChIKey of (4-formylphenyl) 2-cyanoacetate?
The InChIKey is BNPJJFPONHHMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO3/c11-6-5-10(13)14-9-3-1-8(7-12)2-4-9/h1-4,7H,5H2.
What are the key properties of (4-formylphenyl) 2-cyanoacetate?
(4-formylphenyl) 2-cyanoacetate has a molecular weight of 189.17 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 2-cyanoacetate is sourced from PubChem (CID 71409107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).