(NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine

C12H11F2NO — CID 11586611

IUPAC(NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1
InChIInChI=1S/C12H11F2NO/c1-7-2-5-11(15-16)12(7)8-3-4-9(13)10(14)6-8/h3-4,6,16H,2,5H2,1H3/b15-11+
InChIKeyIWIISAICFPMOQQ-RVDMUPIBSA-N
MW223.22 g/mol
LogP3.36
Rot. Bonds1

About (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine

(NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine (PubChem CID 11586611) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine
PubChem CID11586611
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name(NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine
SMILESCC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1
InChIInChI=1S/C12H11F2NO/c1-7-2-5-11(15-16)12(7)8-3-4-9(13)10(14)6-8/h3-4,6,16H,2,5H2,1H3/b15-11+
InChIKeyIWIISAICFPMOQQ-RVDMUPIBSA-N
XLogP3.36
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine (CID 11586611) is (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine is CC1=C(c2ccc(F)c(F)c2)/C(=N/O)CC1.
What is the InChIKey of (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine?
The InChIKey is IWIISAICFPMOQQ-RVDMUPIBSA-N. The full InChI is InChI=1S/C12H11F2NO/c1-7-2-5-11(15-16)12(7)8-3-4-9(13)10(14)6-8/h3-4,6,16H,2,5H2,1H3/b15-11+.
What are the key properties of (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine?
(NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine has a molecular weight of 223.22 g/mol, XLogP of 3.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[2-(3,4-difluorophenyl)-3-methylcyclopent-2-en-1-ylidene]hydroxylamine is sourced from PubChem (CID 11586611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).