1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate

C10H6N2O6 — CID 66823130

IUPAC1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
SMILESN#CCOC(=O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H6N2O6/c11-5-6-17-9(13)10(14)18-8-3-1-7(2-4-8)12(15)16/h1-4H,6H2
InChIKeyDUASJBMWMUEGSS-UHFFFAOYSA-N
MW250.17 g/mol
LogP0.57
Rot. Bonds3

About 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate

1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate (PubChem CID 66823130) has the molecular formula C10H6N2O6 and a molecular weight of 250.17 g/mol. Its IUPAC name is 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate.

Molecular Properties

Compound Name1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
PubChem CID66823130
Molecular FormulaC10H6N2O6
Molecular Weight250.17 g/mol
Exact Mass250.02
IUPAC Name1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate
SMILESN#CCOC(=O)C(=O)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H6N2O6/c11-5-6-17-9(13)10(14)18-8-3-1-7(2-4-8)12(15)16/h1-4H,6H2
InChIKeyDUASJBMWMUEGSS-UHFFFAOYSA-N
XLogP0.57
TPSA119.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.17
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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

(4-nitrophenyl) 2-cyanoacetate
CID 12861984
(4-nitrophenyl) 2-cyano-3-iminoprop-2-enoate
CID 135618055
(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
CID 59291922
sodium (4-nitrophenyl) carbonate
CID 172808838
CID 174317395
CID 174317395
2,3-bis(4-nitrophenoxy)buta-1,3-diene-1,4-dione
CID 134888183
(4-nitrophenyl) (Z)-4-amino-4-oxobut-2-enoate
CID 67832238
3-(4-nitrophenoxy)-3-oxopropanoic acid
CID 14314981
bis(4-nitrophenyl) carbonate;propanedioic acid
CID 87576808
2-cyanoethyl 4-nitrobenzoate
CID 71397538
(4-nitrophenyl) pent-4-ynoate
CID 59471197
carbonochloridic acid;(4-nitrophenyl) carbonochloridate
CID 86696914

Frequently Asked Questions

What is the IUPAC name of 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate?
The IUPAC name of 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate (CID 66823130) is 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate.
What is the SMILES notation for 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate?
The canonical SMILES for 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate is N#CCOC(=O)C(=O)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate?
The InChIKey is DUASJBMWMUEGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6N2O6/c11-5-6-17-9(13)10(14)18-8-3-1-7(2-4-8)12(15)16/h1-4H,6H2.
What are the key properties of 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate?
1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate has a molecular weight of 250.17 g/mol, XLogP of 0.57, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(cyanomethyl) 2-O-(4-nitrophenyl) oxalate is sourced from PubChem (CID 66823130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).