2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile

C17H12N2O4 — CID 16555409

IUPAC2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c18-11-12-23-15-8-5-14(6-9-15)17(20)10-7-13-3-1-2-4-16(13)19(21)22/h1-10H,12H2/b10-7+
InChIKeyGNMXSWIXNIJNAY-JXMROGBWSA-N
MW308.29 g/mol
LogP3.39
Rot. Bonds6

About 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile

2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile (PubChem CID 16555409) has the molecular formula C17H12N2O4 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
PubChem CID16555409
Molecular FormulaC17H12N2O4
Molecular Weight308.29 g/mol
Exact Mass308.08
IUPAC Name2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H12N2O4/c18-11-12-23-15-8-5-14(6-9-15)17(20)10-7-13-3-1-2-4-16(13)19(21)22/h1-10H,12H2/b10-7+
InChIKeyGNMXSWIXNIJNAY-JXMROGBWSA-N
XLogP3.39
TPSA93.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile (CID 16555409) is 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile is N#CCOc1ccc(C(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The InChIKey is GNMXSWIXNIJNAY-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12N2O4/c18-11-12-23-15-8-5-14(6-9-15)17(20)10-7-13-3-1-2-4-16(13)19(21)22/h1-10H,12H2/b10-7+.
What are the key properties of 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 308.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 16555409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).