(4-nitrophenyl) 2-cyanoacetate

C9H6N2O4 — CID 12861984

IUPAC(4-nitrophenyl) 2-cyanoacetate
SMILESN#CCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O4/c10-6-5-9(12)15-8-3-1-7(2-4-8)11(13)14/h1-4H,5H2
InChIKeyYLRHIGCSVPDVGD-UHFFFAOYSA-N
MW206.16 g/mol
LogP1.41
Rot. Bonds3

About (4-nitrophenyl) 2-cyanoacetate

(4-nitrophenyl) 2-cyanoacetate (PubChem CID 12861984) has the molecular formula C9H6N2O4 and a molecular weight of 206.16 g/mol. Its IUPAC name is (4-nitrophenyl) 2-cyanoacetate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-cyanoacetate
PubChem CID12861984
Molecular FormulaC9H6N2O4
Molecular Weight206.16 g/mol
Exact Mass206.03
IUPAC Name(4-nitrophenyl) 2-cyanoacetate
SMILESN#CCC(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H6N2O4/c10-6-5-9(12)15-8-3-1-7(2-4-8)11(13)14/h1-4H,5H2
InChIKeyYLRHIGCSVPDVGD-UHFFFAOYSA-N
XLogP1.41
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.16
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

CID 174317395
CID 174317395
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
CID 59291922
1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
CID 66823130
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183
(4-formylphenyl) 2-cyanoacetate
CID 71409107
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
3-O-(4-nitrophenyl) 1-O-(4-nitrosophenyl) propanedioate
CID 88551647
sodium (4-nitrophenyl) carbonate
CID 172808838
bis(4-nitrophenyl) hexanedioate;ethanamine;ethane
CID 145050607
(4-nitrophenyl) hexacosanoate
CID 10907416

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-cyanoacetate?
The IUPAC name of (4-nitrophenyl) 2-cyanoacetate (CID 12861984) is (4-nitrophenyl) 2-cyanoacetate.
What is the SMILES notation for (4-nitrophenyl) 2-cyanoacetate?
The canonical SMILES for (4-nitrophenyl) 2-cyanoacetate is N#CCC(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl) 2-cyanoacetate?
The InChIKey is YLRHIGCSVPDVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O4/c10-6-5-9(12)15-8-3-1-7(2-4-8)11(13)14/h1-4H,5H2.
What are the key properties of (4-nitrophenyl) 2-cyanoacetate?
(4-nitrophenyl) 2-cyanoacetate has a molecular weight of 206.16 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-cyanoacetate is sourced from PubChem (CID 12861984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).