(2-nitrophenyl) (E)-3-phenylprop-2-enoate

C15H11NO4 — CID 905313

IUPAC(2-nitrophenyl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO4/c17-15(11-10-12-6-2-1-3-7-12)20-14-9-5-4-8-13(14)16(18)19/h1-11H/b11-10+
InChIKeyZVLWSRIFUAPFFA-ZHACJKMWSA-N
MW269.26 g/mol
LogP3.21
Rot. Bonds4

About (2-nitrophenyl) (E)-3-phenylprop-2-enoate

(2-nitrophenyl) (E)-3-phenylprop-2-enoate (PubChem CID 905313) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is (2-nitrophenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(2-nitrophenyl) (E)-3-phenylprop-2-enoate
PubChem CID905313
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name(2-nitrophenyl) (E)-3-phenylprop-2-enoate
SMILESO=C(/C=C/c1ccccc1)Oc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H11NO4/c17-15(11-10-12-6-2-1-3-7-12)20-14-9-5-4-8-13(14)16(18)19/h1-11H/b11-10+
InChIKeyZVLWSRIFUAPFFA-ZHACJKMWSA-N
XLogP3.21
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2-nitrophenyl) (E)-3-phenylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
sodium 2-(3-phenylprop-2-enoyloxy)benzenesulfonate
CID 141120826
phenyl (E)-3-(4-nitrophenyl)prop-2-enoate
CID 8765455
(4-methoxy-2-nitrophenyl) 3-(2-nitrophenyl)prop-2-enoate
CID 76859394
naphthalen-1-yl 3-phenylprop-2-enoate
CID 788595
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
[2-[(E)-3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxoprop-1-enyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126035920
2-(2-nitrophenoxy)-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]acetamide
CID 171980830

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (2-nitrophenyl) (E)-3-phenylprop-2-enoate (CID 905313) is (2-nitrophenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (2-nitrophenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (2-nitrophenyl) (E)-3-phenylprop-2-enoate is O=C(/C=C/c1ccccc1)Oc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is ZVLWSRIFUAPFFA-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H11NO4/c17-15(11-10-12-6-2-1-3-7-12)20-14-9-5-4-8-13(14)16(18)19/h1-11H/b11-10+.
What are the key properties of (2-nitrophenyl) (E)-3-phenylprop-2-enoate?
(2-nitrophenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 269.26 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 905313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).