methyl bis[(4-nitrophenyl)methoxy]phosphorylformate

C16H15N2O9P — CID 15680413

IUPACmethyl bis[(4-nitrophenyl)methoxy]phosphorylformate
SMILESCOC(=O)P(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N2O9P/c1-25-16(19)28(24,26-10-12-2-6-14(7-3-12)17(20)21)27-11-13-4-8-15(9-5-13)18(22)23/h2-9H,10-11H2,1H3
InChIKeyTWXVZFQKJAIRKC-UHFFFAOYSA-N
MW410.28 g/mol
LogP4.20
Rot. Bonds9

About methyl bis[(4-nitrophenyl)methoxy]phosphorylformate

methyl bis[(4-nitrophenyl)methoxy]phosphorylformate (PubChem CID 15680413) has the molecular formula C16H15N2O9P and a molecular weight of 410.28 g/mol. Its IUPAC name is methyl bis[(4-nitrophenyl)methoxy]phosphorylformate.

Molecular Properties

Compound Namemethyl bis[(4-nitrophenyl)methoxy]phosphorylformate
PubChem CID15680413
Molecular FormulaC16H15N2O9P
Molecular Weight410.28 g/mol
Exact Mass410.05
IUPAC Namemethyl bis[(4-nitrophenyl)methoxy]phosphorylformate
SMILESCOC(=O)P(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H15N2O9P/c1-25-16(19)28(24,26-10-12-2-6-14(7-3-12)17(20)21)27-11-13-4-8-15(9-5-13)18(22)23/h2-9H,10-11H2,1H3
InChIKeyTWXVZFQKJAIRKC-UHFFFAOYSA-N
XLogP4.20
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

dihydroxy-[(4-nitrophenyl)methoxy]-sulfanylidene-λ5-phosphane
CID 57011547
methyl 4-[(4-nitrophenyl)methoxy]benzoate
CID 802052
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
benzyl N-[bis[(4-nitrophenyl)methoxy]phosphorylmethyl]carbamate
CID 14250016
N-[[diethylamino-[(4-nitrophenyl)methoxy]phosphoryl]methyl-[(4-nitrophenyl)methoxy]phosphoryl]-N-ethylethanamine
CID 88888642
methyl N-[(4-nitrobenzoyl)amino]carbamate
CID 3756134
(4-nitrophenyl)methoxycarbonyl ethaneperoxoate
CID 162688007
N-[amino-[(4-nitrophenyl)methoxy]phosphoryl]-N-methylethanamine
CID 71137275
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
hydroxy-[(4-nitrophenyl)methyl]phosphinate
CID 39843016
(4-nitrophenyl)methyl 2-[(4-fluorobenzoyl)amino]acetate
CID 7877988

Frequently Asked Questions

What is the IUPAC name of methyl bis[(4-nitrophenyl)methoxy]phosphorylformate?
The IUPAC name of methyl bis[(4-nitrophenyl)methoxy]phosphorylformate (CID 15680413) is methyl bis[(4-nitrophenyl)methoxy]phosphorylformate.
What is the SMILES notation for methyl bis[(4-nitrophenyl)methoxy]phosphorylformate?
The canonical SMILES for methyl bis[(4-nitrophenyl)methoxy]phosphorylformate is COC(=O)P(=O)(OCc1ccc([N+](=O)[O-])cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl bis[(4-nitrophenyl)methoxy]phosphorylformate?
The InChIKey is TWXVZFQKJAIRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N2O9P/c1-25-16(19)28(24,26-10-12-2-6-14(7-3-12)17(20)21)27-11-13-4-8-15(9-5-13)18(22)23/h2-9H,10-11H2,1H3.
What are the key properties of methyl bis[(4-nitrophenyl)methoxy]phosphorylformate?
methyl bis[(4-nitrophenyl)methoxy]phosphorylformate has a molecular weight of 410.28 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bis[(4-nitrophenyl)methoxy]phosphorylformate is sourced from PubChem (CID 15680413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).