dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol

C13H15N2O6P — CID 2785310

IUPACdimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol
SMILESCOP(=O)(OC)C(O)c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N2O6P/c1-20-22(19,21-2)13(16)12-7-4-8-14(12)10-5-3-6-11(9-10)15(17)18/h3-9,13,16H,1-2H3
InChIKeyHCXSZFICWQFZEO-UHFFFAOYSA-N
MW326.25 g/mol
LogP2.86
Rot. Bonds6

About dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol

dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol (PubChem CID 2785310) has the molecular formula C13H15N2O6P and a molecular weight of 326.25 g/mol. Its IUPAC name is dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol.

Molecular Properties

Compound Namedimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol
PubChem CID2785310
Molecular FormulaC13H15N2O6P
Molecular Weight326.25 g/mol
Exact Mass326.07
IUPAC Namedimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol
SMILESCOP(=O)(OC)C(O)c1cccn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H15N2O6P/c1-20-22(19,21-2)13(16)12-7-4-8-14(12)10-5-3-6-11(9-10)15(17)18/h3-9,13,16H,1-2H3
InChIKeyHCXSZFICWQFZEO-UHFFFAOYSA-N
XLogP2.86
TPSA103.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 52.86
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-3-(2,3,3-trimethylbutan-2-yl)pyridin-2-one
CID 90395572
1-(3-nitrophenyl)-3-phenylimidazol-2-one
CID 102084905
(S)-di(propan-2-yloxy)phosphoryl-(3-nitrophenyl)methanol
CID 2313843
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
N,N-dimethyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]propan-1-amine
CID 170867091
N-[(S)-dimethoxyphosphoryl-(3-nitrophenyl)methyl]-3-nitroaniline
CID 2236226
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19566726
3-methoxy-N-[[1-(3-nitrophenyl)pyrrol-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5133184
(5E)-3-(2-methoxyethyl)-5-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126137806
(Z)-2-cyano-3-[1-(3-nitrophenyl)pyrrol-2-yl]-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126237677
(E)-2-(4-methylphenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 21375350
2-benzoyl-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3527060

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol?
The IUPAC name of dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol (CID 2785310) is dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol.
What is the SMILES notation for dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol?
The canonical SMILES for dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol is COP(=O)(OC)C(O)c1cccn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol?
The InChIKey is HCXSZFICWQFZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O6P/c1-20-22(19,21-2)13(16)12-7-4-8-14(12)10-5-3-6-11(9-10)15(17)18/h3-9,13,16H,1-2H3.
What are the key properties of dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol?
dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol has a molecular weight of 326.25 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphoryl-[1-(3-nitrophenyl)pyrrol-2-yl]methanol is sourced from PubChem (CID 2785310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).