prop-1-en-2-yl 3-nitrobenzoate

C10H9NO4 — CID 11413099

IUPACprop-1-en-2-yl 3-nitrobenzoate
SMILESC=C(C)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-6H,1H2,2H3
InChIKeyZZGOAIHQDQEUSQ-UHFFFAOYSA-N
MW207.18 g/mol
LogP2.29
Rot. Bonds3

About prop-1-en-2-yl 3-nitrobenzoate

prop-1-en-2-yl 3-nitrobenzoate (PubChem CID 11413099) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is prop-1-en-2-yl 3-nitrobenzoate.

Molecular Properties

Compound Nameprop-1-en-2-yl 3-nitrobenzoate
PubChem CID11413099
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Nameprop-1-en-2-yl 3-nitrobenzoate
SMILESC=C(C)OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H9NO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-6H,1H2,2H3
InChIKeyZZGOAIHQDQEUSQ-UHFFFAOYSA-N
XLogP2.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
1-(3-nitrophenyl)ethenol
CID 12600881
formyl 3-nitrobenzoate
CID 151361935
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
cycloheptane;1-(3-nitrophenyl)ethanone
CID 142103484
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
2-(3-nitrophenyl)-1-phenylprop-2-en-1-one
CID 134965880
butane;1,3-dinitrobenzene;bis(2-methylprop-2-enoic acid)
CID 174268515

Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl 3-nitrobenzoate?
The IUPAC name of prop-1-en-2-yl 3-nitrobenzoate (CID 11413099) is prop-1-en-2-yl 3-nitrobenzoate.
What is the SMILES notation for prop-1-en-2-yl 3-nitrobenzoate?
The canonical SMILES for prop-1-en-2-yl 3-nitrobenzoate is C=C(C)OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of prop-1-en-2-yl 3-nitrobenzoate?
The InChIKey is ZZGOAIHQDQEUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO4/c1-7(2)15-10(12)8-4-3-5-9(6-8)11(13)14/h3-6H,1H2,2H3.
What are the key properties of prop-1-en-2-yl 3-nitrobenzoate?
prop-1-en-2-yl 3-nitrobenzoate has a molecular weight of 207.18 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl 3-nitrobenzoate is sourced from PubChem (CID 11413099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).