2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan

C13H15N2O9P — CID 129013384

IUPAC2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
SMILESCC(C)P(=O)(OCc1ccc([N+](=O)[O-])o1)OCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H15N2O9P/c1-9(2)25(20,21-7-10-3-5-12(23-10)14(16)17)22-8-11-4-6-13(24-11)15(18)19/h3-6,9H,7-8H2,1-2H3
InChIKeySRMLSSIZXFNTQE-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.02
Rot. Bonds9

About 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan

2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan (PubChem CID 129013384) has the molecular formula C13H15N2O9P and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan.

Molecular Properties

Compound Name2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
PubChem CID129013384
Molecular FormulaC13H15N2O9P
Molecular Weight374.24 g/mol
Exact Mass374.05
IUPAC Name2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
SMILESCC(C)P(=O)(OCc1ccc([N+](=O)[O-])o1)OCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C13H15N2O9P/c1-9(2)25(20,21-7-10-3-5-12(23-10)14(16)17)22-8-11-4-6-13(24-11)15(18)19/h3-6,9H,7-8H2,1-2H3
InChIKeySRMLSSIZXFNTQE-UHFFFAOYSA-N
XLogP4.02
TPSA148.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.02
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

O-[(5-nitrofuran-2-yl)methyl]hydroxylamine
CID 79427799
bis[(5-nitrofuran-2-yl)methyl] carbonate
CID 175203098
1-[amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-2-chloro-N-(2-chloroethyl)ethanamine
CID 58463604
N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
2-(dipropoxyphosphorylmethyl)-5-nitrofuran
CID 71392787
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
N-[3-methyl-1-[(5-nitrofuran-2-yl)methoxy]butan-2-ylidene]hydroxylamine
CID 142657545
4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
N-methyl-1-(5-nitrofuran-2-yl)methanamine
CID 43754874
2-nitro-5-[(2-nitro-4-propan-2-ylphenoxy)methyl]furan
CID 58463818
(5-nitrofuran-2-yl)methanamine
CID 13211642
1-[methyl-[(5-nitrofuran-2-yl)methyl]amino]propan-2-ol
CID 62335414

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan?
The IUPAC name of 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan (CID 129013384) is 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan.
What is the SMILES notation for 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan?
The canonical SMILES for 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan is CC(C)P(=O)(OCc1ccc([N+](=O)[O-])o1)OCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan?
The InChIKey is SRMLSSIZXFNTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N2O9P/c1-9(2)25(20,21-7-10-3-5-12(23-10)14(16)17)22-8-11-4-6-13(24-11)15(18)19/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan?
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan has a molecular weight of 374.24 g/mol, XLogP of 4.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan is sourced from PubChem (CID 129013384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).