2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde

C15H18ClN3O2 — CID 175289548

IUPAC2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde
SMILESCCC(NNc1ccc(Cl)cc1)=C1CNCC1C(=O)C=O
InChIInChI=1S/C15H18ClN3O2/c1-2-14(12-7-17-8-13(12)15(21)9-20)19-18-11-5-3-10(16)4-6-11/h3-6,9,13,17-19H,2,7-8H2,1H3
InChIKeyVOYBNCHWAOXKRC-UHFFFAOYSA-N
MW307.78 g/mol
LogP1.91
Rot. Bonds6

About 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde

2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde (PubChem CID 175289548) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde.

Molecular Properties

Compound Name2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde
PubChem CID175289548
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde
SMILESCCC(NNc1ccc(Cl)cc1)=C1CNCC1C(=O)C=O
InChIInChI=1S/C15H18ClN3O2/c1-2-14(12-7-17-8-13(12)15(21)9-20)19-18-11-5-3-10(16)4-6-11/h3-6,9,13,17-19H,2,7-8H2,1H3
InChIKeyVOYBNCHWAOXKRC-UHFFFAOYSA-N
XLogP1.91
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-(4-chlorophenyl)-2-methylcyclopropane-1-carboxamide
CID 2553201
N'-(4-chlorophenyl)-N-(4-fluoroanilino)-3,3-dimethyl-2-oxobutanimidamide
CID 57455416
trans-(1R,2R)-N-[2-(4-chloroanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 9417409
4-chloro-N-methylaniline;propanal
CID 142927020
[(2S)-1-(4-chlorophenyl)-6-oxopiperazin-2-yl]methyl 2,2-dimethylpropanoate
CID 174725864
N-(4-chloroanilino)-N'-(4-chlorophenyl)-4,4-dimethyl-2-oxopentanimidamide
CID 16718486
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
N-(4-chlorophenyl)-2-cyano-3-methylpent-2-enamide
CID 4661901
(4R)-7-chloro-1,2,3,4-tetrahydroisoquinoline-4-carboxylic acid
CID 96727006
(2E)-N'-(4-chlorophenyl)-2-[dimethylamino(ethoxy)methylidene]-N-phenylpropanediamide
CID 134921217
methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
1-anilino-3-(4-chlorophenyl)urea
CID 4167003

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde?
The IUPAC name of 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde (CID 175289548) is 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde.
What is the SMILES notation for 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde?
The canonical SMILES for 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde is CCC(NNc1ccc(Cl)cc1)=C1CNCC1C(=O)C=O.
What is the InChIKey of 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde?
The InChIKey is VOYBNCHWAOXKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-2-14(12-7-17-8-13(12)15(21)9-20)19-18-11-5-3-10(16)4-6-11/h3-6,9,13,17-19H,2,7-8H2,1H3.
What are the key properties of 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde?
2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde has a molecular weight of 307.78 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[2-(4-chlorophenyl)hydrazinyl]propylidene]pyrrolidin-3-yl]-2-oxoacetaldehyde is sourced from PubChem (CID 175289548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).