prop-2-enyl 2-(2-nitrophenyl)propanoate

C12H13NO4 — CID 101449684

IUPACprop-2-enyl 2-(2-nitrophenyl)propanoate
SMILESC=CCOC(=O)C(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-3-8-17-12(14)9(2)10-6-4-5-7-11(10)13(15)16/h3-7,9H,1,8H2,2H3
InChIKeyDGAOMBJWMSSHEZ-UHFFFAOYSA-N
MW235.24 g/mol
LogP2.43
Rot. Bonds5

About prop-2-enyl 2-(2-nitrophenyl)propanoate

prop-2-enyl 2-(2-nitrophenyl)propanoate (PubChem CID 101449684) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is prop-2-enyl 2-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(2-nitrophenyl)propanoate
PubChem CID101449684
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Nameprop-2-enyl 2-(2-nitrophenyl)propanoate
SMILESC=CCOC(=O)C(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H13NO4/c1-3-8-17-12(14)9(2)10-6-4-5-7-11(10)13(15)16/h3-7,9H,1,8H2,2H3
InChIKeyDGAOMBJWMSSHEZ-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate
CID 70498860
2-(2-nitrophenyl)propanethioic S-acid
CID 21317382
ethyl 2-(2-amino-3-nitrophenyl)propanoate
CID 106987675
prop-2-enyl N-(2-nitrophenyl)carbamate
CID 127503250
1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene
CID 139263517
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
methyl (2S)-2-hydroxy-2-(2-nitrophenyl)acetate
CID 7054379
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(2-nitrophenyl)propanoate?
The IUPAC name of prop-2-enyl 2-(2-nitrophenyl)propanoate (CID 101449684) is prop-2-enyl 2-(2-nitrophenyl)propanoate.
What is the SMILES notation for prop-2-enyl 2-(2-nitrophenyl)propanoate?
The canonical SMILES for prop-2-enyl 2-(2-nitrophenyl)propanoate is C=CCOC(=O)C(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of prop-2-enyl 2-(2-nitrophenyl)propanoate?
The InChIKey is DGAOMBJWMSSHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c1-3-8-17-12(14)9(2)10-6-4-5-7-11(10)13(15)16/h3-7,9H,1,8H2,2H3.
What are the key properties of prop-2-enyl 2-(2-nitrophenyl)propanoate?
prop-2-enyl 2-(2-nitrophenyl)propanoate has a molecular weight of 235.24 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(2-nitrophenyl)propanoate is sourced from PubChem (CID 101449684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).