(NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine

C13H13ClN2O — CID 6897484

IUPAC(NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine
SMILESCc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O/c1-9-6-11(8-15-17)10(2)16(9)13-5-3-4-12(14)7-13/h3-8,17H,1-2H3/b15-8+
InChIKeyLWYZNGZJCVEAON-OVCLIPMQSA-N
MW248.71 g/mol
LogP3.56
Rot. Bonds2

About (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine

(NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine (PubChem CID 6897484) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine
PubChem CID6897484
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name(NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine
SMILESCc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1
InChIInChI=1S/C13H13ClN2O/c1-9-6-11(8-15-17)10(2)16(9)13-5-3-4-12(14)7-13/h3-8,17H,1-2H3/b15-8+
InChIKeyLWYZNGZJCVEAON-OVCLIPMQSA-N
XLogP3.56
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine (CID 6897484) is (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine is Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1.
What is the InChIKey of (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine?
The InChIKey is LWYZNGZJCVEAON-OVCLIPMQSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-9-6-11(8-15-17)10(2)16(9)13-5-3-4-12(14)7-13/h3-8,17H,1-2H3/b15-8+.
What are the key properties of (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine?
(NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine has a molecular weight of 248.71 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[1-(3-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydroxylamine is sourced from PubChem (CID 6897484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).