(4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate

C10H10ClNO6 — CID 3084878

IUPAC(4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate
SMILESCOc1cc(COC(=O)Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H10ClNO6/c1-16-8-3-6(5-18-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3
InChIKeyRWWPKIOWBQFXEE-UHFFFAOYSA-N
MW275.64 g/mol
LogP2.49
Rot. Bonds5

About (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate

(4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate (PubChem CID 3084878) has the molecular formula C10H10ClNO6 and a molecular weight of 275.64 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate
PubChem CID3084878
Molecular FormulaC10H10ClNO6
Molecular Weight275.64 g/mol
Exact Mass275.02
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate
SMILESCOc1cc(COC(=O)Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H10ClNO6/c1-16-8-3-6(5-18-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3
InChIKeyRWWPKIOWBQFXEE-UHFFFAOYSA-N
XLogP2.49
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.64
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate (CID 3084878) is (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate is COc1cc(COC(=O)Cl)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate?
The InChIKey is RWWPKIOWBQFXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO6/c1-16-8-3-6(5-18-10(11)13)7(12(14)15)4-9(8)17-2/h3-4H,5H2,1-2H3.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate?
(4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate has a molecular weight of 275.64 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)methyl carbonochloridate is sourced from PubChem (CID 3084878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).