(4-cyano-2-methoxy-6-nitrophenyl) acetate

C10H8N2O5 — CID 19622649

IUPAC(4-cyano-2-methoxy-6-nitrophenyl) acetate
SMILESCOc1cc(C#N)cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C10H8N2O5/c1-6(13)17-10-8(12(14)15)3-7(5-11)4-9(10)16-2/h3-4H,1-2H3
InChIKeyDRCMJWWFFJESRE-UHFFFAOYSA-N
MW236.18 g/mol
LogP1.40
Rot. Bonds3

About (4-cyano-2-methoxy-6-nitrophenyl) acetate

(4-cyano-2-methoxy-6-nitrophenyl) acetate (PubChem CID 19622649) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is (4-cyano-2-methoxy-6-nitrophenyl) acetate.

Molecular Properties

Compound Name(4-cyano-2-methoxy-6-nitrophenyl) acetate
PubChem CID19622649
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name(4-cyano-2-methoxy-6-nitrophenyl) acetate
SMILESCOc1cc(C#N)cc([N+](=O)[O-])c1OC(C)=O
InChIInChI=1S/C10H8N2O5/c1-6(13)17-10-8(12(14)15)3-7(5-11)4-9(10)16-2/h3-4H,1-2H3
InChIKeyDRCMJWWFFJESRE-UHFFFAOYSA-N
XLogP1.40
TPSA102.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-3-methyl-5-nitrobenzonitrile
CID 171031480
3-acetyl-5-methoxy-4-nitrobenzonitrile
CID 131302572
4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
CID 171020302
5-ethynyl-1,2-dimethoxy-3-nitrobenzene
CID 142496757
(2-acetyloxy-3,5-dinitrophenyl) acetate
CID 19389181
3-(chloromethyl)-4-methoxy-5-nitrobenzonitrile
CID 171020583
5-acetyl-2-methoxy-4-nitrobenzonitrile
CID 131301576
2-acetyl-4-methoxy-5-nitrobenzonitrile
CID 131302585
(4-cyano-2,6-difluorophenyl) acetate
CID 151898327
methyl 4-cyano-2-iodo-6-nitrobenzoate
CID 131465533
(4-cyano-2-methoxyphenyl) 4-chloro-3-nitrobenzoate
CID 2715573
[2-methyl-4,6-bis[oxido(oxo)(15N)(15N)azaniumyl]phenyl] acetate
CID 10421833

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-methoxy-6-nitrophenyl) acetate?
The IUPAC name of (4-cyano-2-methoxy-6-nitrophenyl) acetate (CID 19622649) is (4-cyano-2-methoxy-6-nitrophenyl) acetate.
What is the SMILES notation for (4-cyano-2-methoxy-6-nitrophenyl) acetate?
The canonical SMILES for (4-cyano-2-methoxy-6-nitrophenyl) acetate is COc1cc(C#N)cc([N+](=O)[O-])c1OC(C)=O.
What is the InChIKey of (4-cyano-2-methoxy-6-nitrophenyl) acetate?
The InChIKey is DRCMJWWFFJESRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c1-6(13)17-10-8(12(14)15)3-7(5-11)4-9(10)16-2/h3-4H,1-2H3.
What are the key properties of (4-cyano-2-methoxy-6-nitrophenyl) acetate?
(4-cyano-2-methoxy-6-nitrophenyl) acetate has a molecular weight of 236.18 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-methoxy-6-nitrophenyl) acetate is sourced from PubChem (CID 19622649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).