(4-ethyl-3-nitrophenyl) formate

C9H9NO4 — CID 157109477

IUPAC(4-ethyl-3-nitrophenyl) formate
SMILESCCc1ccc(OC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-2-7-3-4-8(14-6-11)5-9(7)10(12)13/h3-6H,2H2,1H3
InChIKeyAGRGWVAJFJOWLI-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.69
Rot. Bonds4

About (4-ethyl-3-nitrophenyl) formate

(4-ethyl-3-nitrophenyl) formate (PubChem CID 157109477) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is (4-ethyl-3-nitrophenyl) formate.

Molecular Properties

Compound Name(4-ethyl-3-nitrophenyl) formate
PubChem CID157109477
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name(4-ethyl-3-nitrophenyl) formate
SMILESCCc1ccc(OC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9NO4/c1-2-7-3-4-8(14-6-11)5-9(7)10(12)13/h3-6H,2H2,1H3
InChIKeyAGRGWVAJFJOWLI-UHFFFAOYSA-N
XLogP1.69
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-nitro-4-prop-1-enoxyphenyl)methanol
CID 162372488
4-ethoxy-2-nitro-1-prop-2-enylbenzene
CID 155580614
1-ethyl-4-(methoxymethyl)-2-nitrobenzene
CID 12708566
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
chloromethane;(4-nitrophenyl) formate
CID 143083318
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-(4-methoxy-2-nitrophenyl)acetonitrile
CID 11183126
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
(5-nitro-6-propan-2-yl-3-pyridinyl) formate
CID 129062075
4-ethyl-3-nitrobenzamide
CID 57169483
N-(4-butoxy-2-nitrophenyl)formamide
CID 58958317

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-nitrophenyl) formate?
The IUPAC name of (4-ethyl-3-nitrophenyl) formate (CID 157109477) is (4-ethyl-3-nitrophenyl) formate.
What is the SMILES notation for (4-ethyl-3-nitrophenyl) formate?
The canonical SMILES for (4-ethyl-3-nitrophenyl) formate is CCc1ccc(OC=O)cc1[N+](=O)[O-].
What is the InChIKey of (4-ethyl-3-nitrophenyl) formate?
The InChIKey is AGRGWVAJFJOWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-2-7-3-4-8(14-6-11)5-9(7)10(12)13/h3-6H,2H2,1H3.
What are the key properties of (4-ethyl-3-nitrophenyl) formate?
(4-ethyl-3-nitrophenyl) formate has a molecular weight of 195.17 g/mol, XLogP of 1.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-nitrophenyl) formate is sourced from PubChem (CID 157109477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).