(3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate

C11H16NO7P — CID 163463684

IUPAC(3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate
SMILESCOc1ccc(COP(=O)(O)OCCN=O)cc1OC
InChIInChI=1S/C11H16NO7P/c1-16-10-4-3-9(7-11(10)17-2)8-19-20(14,15)18-6-5-12-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyBQSKROCEBGMTJO-UHFFFAOYSA-N
MW305.22 g/mol
LogP2.10
Rot. Bonds9

About (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate

(3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate (PubChem CID 163463684) has the molecular formula C11H16NO7P and a molecular weight of 305.22 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate
PubChem CID163463684
Molecular FormulaC11H16NO7P
Molecular Weight305.22 g/mol
Exact Mass305.07
IUPAC Name(3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate
SMILESCOc1ccc(COP(=O)(O)OCCN=O)cc1OC
InChIInChI=1S/C11H16NO7P/c1-16-10-4-3-9(7-11(10)17-2)8-19-20(14,15)18-6-5-12-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)
InChIKeyBQSKROCEBGMTJO-UHFFFAOYSA-N
XLogP2.10
TPSA103.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[2-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen phosphate
CID 164613132
2-[(3,4-dimethoxyphenyl)methoxy]acetic acid
CID 10727925
(3,4-dimethoxyphenyl)methyl nitrate;methoxymethane
CID 174862254
(NE)-N-[2-(3,4-dimethoxyphenyl)-1-[ethoxy(methyl)phosphoryl]ethylidene]hydroxylamine
CID 92525587
(3,4-dimethoxyphenyl)methoxymethanol
CID 69007274
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
methyl 4-[(3,4-dimethoxyphenyl)methoxy]benzoate
CID 15186062
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
dimethyl (2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methoxy]butanedioate
CID 171933870
4-(2-amino-2-oxoethoxy)-N-[(3,4-dimethoxyphenyl)methyl]-3-methoxybenzamide
CID 9082611
4-(ethenoxymethyl)-1,2-dimethoxybenzene
CID 86205120

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate?
The IUPAC name of (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate (CID 163463684) is (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate.
What is the SMILES notation for (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate?
The canonical SMILES for (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate is COc1ccc(COP(=O)(O)OCCN=O)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate?
The InChIKey is BQSKROCEBGMTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO7P/c1-16-10-4-3-9(7-11(10)17-2)8-19-20(14,15)18-6-5-12-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15).
What are the key properties of (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate?
(3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate has a molecular weight of 305.22 g/mol, XLogP of 2.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)methyl 2-nitrosoethyl hydrogen phosphate is sourced from PubChem (CID 163463684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).