(2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate

C12H15N2O7P — CID 10925536

IUPAC(2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1c(C#N)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H15N2O7P/c1-4-19-22(17,20-5-2)21-12-9(8-13)6-10(14(15)16)7-11(12)18-3/h6-7H,4-5H2,1-3H3
InChIKeyBXBBGCSPUCKCFJ-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.03
Rot. Bonds8

About (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate

(2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate (PubChem CID 10925536) has the molecular formula C12H15N2O7P and a molecular weight of 330.23 g/mol. Its IUPAC name is (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate.

Molecular Properties

Compound Name(2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate
PubChem CID10925536
Molecular FormulaC12H15N2O7P
Molecular Weight330.23 g/mol
Exact Mass330.06
IUPAC Name(2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate
SMILESCCOP(=O)(OCC)Oc1c(C#N)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C12H15N2O7P/c1-4-19-22(17,20-5-2)21-12-9(8-13)6-10(14(15)16)7-11(12)18-3/h6-7H,4-5H2,1-3H3
InChIKeyBXBBGCSPUCKCFJ-UHFFFAOYSA-N
XLogP3.03
TPSA120.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2-cyano-6-methoxy-4-nitrophenyl)acetate
CID 134654158
2-ethoxy-3,5-dinitrobenzonitrile
CID 4527967
2-methoxy-6-methyl-4-nitrobenzonitrile
CID 171031476
diethyl (3-nitrophenyl) phosphate
CID 521179
1,3-bis(diethoxyphosphorylmethyl)-5-nitrobenzene
CID 132525939
2-(4-methoxyphenoxy)-3-methyl-5-nitrobenzonitrile
CID 59942419
3,5-dinitrobenzonitrile
CID 20062
2-amino-7-methoxy-5-nitro-1H-indole-3-carbonitrile
CID 166518053
2-(3-cyano-2-methoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 171027356
2-acetyl-6-methoxy-4-nitrobenzonitrile
CID 131302593
2-(2-ethoxyethoxy)-5-nitrobenzonitrile
CID 113324288
3-methyl-5-nitro-2-prop-2-ynoxybenzonitrile
CID 100585113

Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate?
The IUPAC name of (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate (CID 10925536) is (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate.
What is the SMILES notation for (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate?
The canonical SMILES for (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate is CCOP(=O)(OCC)Oc1c(C#N)cc([N+](=O)[O-])cc1OC.
What is the InChIKey of (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate?
The InChIKey is BXBBGCSPUCKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O7P/c1-4-19-22(17,20-5-2)21-12-9(8-13)6-10(14(15)16)7-11(12)18-3/h6-7H,4-5H2,1-3H3.
What are the key properties of (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate?
(2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate has a molecular weight of 330.23 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methoxy-4-nitrophenyl) diethyl phosphate is sourced from PubChem (CID 10925536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).