(3-methoxy-4-nitrophenyl)methyl formate

C9H9NO5 — CID 54421390

IUPAC(3-methoxy-4-nitrophenyl)methyl formate
SMILESCOc1cc(COC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-14-9-4-7(5-15-6-11)2-3-8(9)10(12)13/h2-4,6H,5H2,1H3
InChIKeyWFSUXNOPTQWGRR-UHFFFAOYSA-N
MW211.17 g/mol
LogP1.28
Rot. Bonds5

About (3-methoxy-4-nitrophenyl)methyl formate

(3-methoxy-4-nitrophenyl)methyl formate (PubChem CID 54421390) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is (3-methoxy-4-nitrophenyl)methyl formate.

Molecular Properties

Compound Name(3-methoxy-4-nitrophenyl)methyl formate
PubChem CID54421390
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name(3-methoxy-4-nitrophenyl)methyl formate
SMILESCOc1cc(COC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO5/c1-14-9-4-7(5-15-6-11)2-3-8(9)10(12)13/h2-4,6H,5H2,1H3
InChIKeyWFSUXNOPTQWGRR-UHFFFAOYSA-N
XLogP1.28
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methoxy-4-nitrophenyl)methyl acetate
CID 91727983
4-(butoxymethyl)-2-methoxy-1-nitrobenzene
CID 91724481
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
2-methoxy-4-(3-methylbutoxymethyl)-1-nitrobenzene
CID 91724478
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
(3-methoxy-4-nitrophenyl)methyl benzoate
CID 91703646
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
CID 63675925
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
(3-methoxy-4-nitrophenyl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91703794
N-[(3-methoxy-4-nitrophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 22046408

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-4-nitrophenyl)methyl formate?
The IUPAC name of (3-methoxy-4-nitrophenyl)methyl formate (CID 54421390) is (3-methoxy-4-nitrophenyl)methyl formate.
What is the SMILES notation for (3-methoxy-4-nitrophenyl)methyl formate?
The canonical SMILES for (3-methoxy-4-nitrophenyl)methyl formate is COc1cc(COC=O)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methoxy-4-nitrophenyl)methyl formate?
The InChIKey is WFSUXNOPTQWGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-14-9-4-7(5-15-6-11)2-3-8(9)10(12)13/h2-4,6H,5H2,1H3.
What are the key properties of (3-methoxy-4-nitrophenyl)methyl formate?
(3-methoxy-4-nitrophenyl)methyl formate has a molecular weight of 211.17 g/mol, XLogP of 1.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-4-nitrophenyl)methyl formate is sourced from PubChem (CID 54421390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).