1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile

C19H16N2O3 — CID 146309855

IUPAC1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(OC/C=C/c3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16N2O3/c20-14-19(10-11-19)16-8-9-18(17(13-16)21(22)23)24-12-4-7-15-5-2-1-3-6-15/h1-9,13H,10-12H2/b7-4+
InChIKeyPAVSISGCXCUUGJ-QPJJXVBHSA-N
MW320.35 g/mol
LogP4.24
Rot. Bonds6

About 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile

1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile (PubChem CID 146309855) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile
PubChem CID146309855
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(OC/C=C/c3ccccc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C19H16N2O3/c20-14-19(10-11-19)16-8-9-18(17(13-16)21(22)23)24-12-4-7-15-5-2-1-3-6-15/h1-9,13H,10-12H2/b7-4+
InChIKeyPAVSISGCXCUUGJ-QPJJXVBHSA-N
XLogP4.24
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile (CID 146309855) is 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(OC/C=C/c3ccccc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is PAVSISGCXCUUGJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H16N2O3/c20-14-19(10-11-19)16-8-9-18(17(13-16)21(22)23)24-12-4-7-15-5-2-1-3-6-15/h1-9,13H,10-12H2/b7-4+.
What are the key properties of 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile?
1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 320.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-nitro-4-[(E)-3-phenylprop-2-enoxy]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 146309855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).