carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate

C15H12N2O6 — CID 161001275

IUPACcarbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate
SMILESCc1cccc(CC(=O)Oc2ccc([N+](=O)[O-])cc2)n1.O=C=O
InChIInChI=1S/C14H12N2O4.CO2/c1-10-3-2-4-11(15-10)9-14(17)20-13-7-5-12(6-8-13)16(18)19;2-1-3/h2-8H,9H2,1H3;
InChIKeyTVXISQJPQRVELY-UHFFFAOYSA-N
MW316.27 g/mol
LogP1.86
Rot. Bonds4

About carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate

carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate (PubChem CID 161001275) has the molecular formula C15H12N2O6 and a molecular weight of 316.27 g/mol. Its IUPAC name is carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate.

Molecular Properties

Compound Namecarbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate
PubChem CID161001275
Molecular FormulaC15H12N2O6
Molecular Weight316.27 g/mol
Exact Mass316.07
IUPAC Namecarbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate
SMILESCc1cccc(CC(=O)Oc2ccc([N+](=O)[O-])cc2)n1.O=C=O
InChIInChI=1S/C14H12N2O4.CO2/c1-10-3-2-4-11(15-10)9-14(17)20-13-7-5-12(6-8-13)16(18)19;2-1-3/h2-8H,9H2,1H3;
InChIKeyTVXISQJPQRVELY-UHFFFAOYSA-N
XLogP1.86
TPSA116.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

(4-nitrophenyl) 2-cyanoacetate
CID 12861984
CID 174317395
CID 174317395
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
(4-nitrophenyl) 2-(1,2-thiazol-5-yl)acetate
CID 119087812
(4-nitrophenyl) 2-(3,4-dichlorophenyl)acetate
CID 7900958
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
(4-nitrophenyl) pent-4-ynoate
CID 59471197
(4-nitrophenyl) 2-(6-chloro-3-cyano-5-fluorooxy-2-pyridinyl)acetate
CID 87700837
ethyl 2-[2-(4-nitrophenoxy)-2-oxoethyl]cyclohexene-1-carboxylate
CID 162015063
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183
CID 131847838
CID 131847838
2-methyl-N-[(6-methyl-2-pyridinyl)methyl]-5-nitrobenzamide
CID 86852927

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate?
The IUPAC name of carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate (CID 161001275) is carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate.
What is the SMILES notation for carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate?
The canonical SMILES for carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate is Cc1cccc(CC(=O)Oc2ccc([N+](=O)[O-])cc2)n1.O=C=O.
What is the InChIKey of carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate?
The InChIKey is TVXISQJPQRVELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4.CO2/c1-10-3-2-4-11(15-10)9-14(17)20-13-7-5-12(6-8-13)16(18)19;2-1-3/h2-8H,9H2,1H3;.
What are the key properties of carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate?
carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate has a molecular weight of 316.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(4-nitrophenyl) 2-(6-methyl-2-pyridinyl)acetate is sourced from PubChem (CID 161001275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).