(3-methyl-2-nitrobut-3-enyl) benzoate

C12H13NO4 — CID 15931042

IUPAC(3-methyl-2-nitrobut-3-enyl) benzoate
SMILESC=C(C)C(COC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-9(2)11(13(15)16)8-17-12(14)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3
InChIKeyZTCCXXPBSCSLHP-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.06
Rot. Bonds5

About (3-methyl-2-nitrobut-3-enyl) benzoate

(3-methyl-2-nitrobut-3-enyl) benzoate (PubChem CID 15931042) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is (3-methyl-2-nitrobut-3-enyl) benzoate.

Molecular Properties

Compound Name(3-methyl-2-nitrobut-3-enyl) benzoate
PubChem CID15931042
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name(3-methyl-2-nitrobut-3-enyl) benzoate
SMILESC=C(C)C(COC(=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-9(2)11(13(15)16)8-17-12(14)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3
InChIKeyZTCCXXPBSCSLHP-UHFFFAOYSA-N
XLogP2.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
2-(methylideneamino)propyl benzoate
CID 175865411
(3-benzoyloxy-2-methylpropyl) benzoate;ethane-1,2-diol
CID 70529802
[(2R)-2-amino-3-chloropropyl] benzoate
CID 40622479
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2R)-2-phenylpropyl] benzoate
CID 101021839
[(2R)-2-(2,2-dimethylpropanoyloxy)-3-nitropropyl] benzoate
CID 129364281
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
2-methylpropyl benzoate;2-methylpropyl 2-methylpropanoate
CID 174922501
1-benzoyloxypropan-2-yl(trimethyl)azanium
CID 24833435
2-benzoyloxyethyl benzoate;ethene
CID 67969171

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2-nitrobut-3-enyl) benzoate?
The IUPAC name of (3-methyl-2-nitrobut-3-enyl) benzoate (CID 15931042) is (3-methyl-2-nitrobut-3-enyl) benzoate.
What is the SMILES notation for (3-methyl-2-nitrobut-3-enyl) benzoate?
The canonical SMILES for (3-methyl-2-nitrobut-3-enyl) benzoate is C=C(C)C(COC(=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3-methyl-2-nitrobut-3-enyl) benzoate?
The InChIKey is ZTCCXXPBSCSLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-9(2)11(13(15)16)8-17-12(14)10-6-4-3-5-7-10/h3-7,11H,1,8H2,2H3.
What are the key properties of (3-methyl-2-nitrobut-3-enyl) benzoate?
(3-methyl-2-nitrobut-3-enyl) benzoate has a molecular weight of 235.24 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2-nitrobut-3-enyl) benzoate is sourced from PubChem (CID 15931042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).