5-chloro-5-(4-nitrophenyl)pentanal

C11H12ClNO3 — CID 87958731

IUPAC5-chloro-5-(4-nitrophenyl)pentanal
SMILESO=CCCCC(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12ClNO3/c12-11(3-1-2-8-14)9-4-6-10(7-5-9)13(15)16/h4-8,11H,1-3H2
InChIKeyPHJZOUNPULDDEF-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.24
Rot. Bonds6

About 5-chloro-5-(4-nitrophenyl)pentanal

5-chloro-5-(4-nitrophenyl)pentanal (PubChem CID 87958731) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 5-chloro-5-(4-nitrophenyl)pentanal.

Molecular Properties

Compound Name5-chloro-5-(4-nitrophenyl)pentanal
PubChem CID87958731
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name5-chloro-5-(4-nitrophenyl)pentanal
SMILESO=CCCCC(Cl)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12ClNO3/c12-11(3-1-2-8-14)9-4-6-10(7-5-9)13(15)16/h4-8,11H,1-3H2
InChIKeyPHJZOUNPULDDEF-UHFFFAOYSA-N
XLogP3.24
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-2-[2-chloro-2-(4-nitrophenyl)ethoxy]ethyl]-4-nitrobenzene
CID 121005161
1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
CID 23269240
aminophosphonic acid;1-(1,3-dichloropropyl)-4-nitrobenzene
CID 67945283
trichloro-[[1,3-dichloro-3-(4-nitrophenyl)propyl]diazenyl]phosphanium
CID 173376937
1-(3-chloro-3-phenylpropyl)-4-nitrobenzene
CID 12506435
5,5-dinitropentanal
CID 173217833
[chloro-(4-nitrophenyl)methyl] formate
CID 141219396
(3R)-3-hydroxy-3-(4-nitrophenyl)propanal
CID 154717001
1-[2-chloro-2-(4-propan-2-ylphenyl)ethyl]-4-nitrobenzene
CID 63518674
1-(1-methoxypropan-2-yl)-4-nitrobenzene
CID 86111209
trichloro-[2-[3-chloro-3-(4-nitrophenyl)propanoyl]hydrazinyl]phosphanium
CID 56982518
1-[1-chloro-2-(4-nitrophenyl)sulfonylethyl]-4-methylbenzene
CID 135032476

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-(4-nitrophenyl)pentanal?
The IUPAC name of 5-chloro-5-(4-nitrophenyl)pentanal (CID 87958731) is 5-chloro-5-(4-nitrophenyl)pentanal.
What is the SMILES notation for 5-chloro-5-(4-nitrophenyl)pentanal?
The canonical SMILES for 5-chloro-5-(4-nitrophenyl)pentanal is O=CCCCC(Cl)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-5-(4-nitrophenyl)pentanal?
The InChIKey is PHJZOUNPULDDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c12-11(3-1-2-8-14)9-4-6-10(7-5-9)13(15)16/h4-8,11H,1-3H2.
What are the key properties of 5-chloro-5-(4-nitrophenyl)pentanal?
5-chloro-5-(4-nitrophenyl)pentanal has a molecular weight of 241.67 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-(4-nitrophenyl)pentanal is sourced from PubChem (CID 87958731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).