cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone

C15H18N2O3 — CID 90703220

IUPACcyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone
SMILESC/C(C[N+](=O)[O-])=N\CCc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C15H18N2O3/c1-11(10-17(19)20)16-9-8-12-2-4-13(5-3-12)15(18)14-6-7-14/h2-5,14H,6-10H2,1H3/b16-11+
InChIKeyKQCUKIAFEKDJNW-LFIBNONCSA-N
MW274.32 g/mol
LogP2.56
Rot. Bonds7

About cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone

cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone (PubChem CID 90703220) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone
PubChem CID90703220
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namecyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone
SMILESC/C(C[N+](=O)[O-])=N\CCc1ccc(C(=O)C2CC2)cc1
InChIInChI=1S/C15H18N2O3/c1-11(10-17(19)20)16-9-8-12-2-4-13(5-3-12)15(18)14-6-7-14/h2-5,14H,6-10H2,1H3/b16-11+
InChIKeyKQCUKIAFEKDJNW-LFIBNONCSA-N
XLogP2.56
TPSA72.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone?
The IUPAC name of cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone (CID 90703220) is cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone.
What is the SMILES notation for cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone?
The canonical SMILES for cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone is C/C(C[N+](=O)[O-])=N\CCc1ccc(C(=O)C2CC2)cc1.
What is the InChIKey of cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone?
The InChIKey is KQCUKIAFEKDJNW-LFIBNONCSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-11(10-17(19)20)16-9-8-12-2-4-13(5-3-12)15(18)14-6-7-14/h2-5,14H,6-10H2,1H3/b16-11+.
What are the key properties of cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone?
cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone has a molecular weight of 274.32 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[2-(1-nitropropan-2-ylideneamino)ethyl]phenyl]methanone is sourced from PubChem (CID 90703220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).