1-(4-chloro-2-nitrophenyl)butane-1,3-dione

C10H8ClNO4 — CID 12826406

IUPAC1-(4-chloro-2-nitrophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO4/c1-6(13)4-10(14)8-3-2-7(11)5-9(8)12(15)16/h2-3,5H,4H2,1H3
InChIKeyWQALWCMFRQSKAR-UHFFFAOYSA-N
MW241.63 g/mol
LogP2.41
Rot. Bonds4

About 1-(4-chloro-2-nitrophenyl)butane-1,3-dione

1-(4-chloro-2-nitrophenyl)butane-1,3-dione (PubChem CID 12826406) has the molecular formula C10H8ClNO4 and a molecular weight of 241.63 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)butane-1,3-dione.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)butane-1,3-dione
PubChem CID12826406
Molecular FormulaC10H8ClNO4
Molecular Weight241.63 g/mol
Exact Mass241.01
IUPAC Name1-(4-chloro-2-nitrophenyl)butane-1,3-dione
SMILESCC(=O)CC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H8ClNO4/c1-6(13)4-10(14)8-3-2-7(11)5-9(8)12(15)16/h2-3,5H,4H2,1H3
InChIKeyWQALWCMFRQSKAR-UHFFFAOYSA-N
XLogP2.41
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 1-(4-chloro-2-nitrophenyl)butane-1,3-dione?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)butane-1,3-dione (CID 12826406) is 1-(4-chloro-2-nitrophenyl)butane-1,3-dione.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)butane-1,3-dione?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)butane-1,3-dione is CC(=O)CC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)butane-1,3-dione?
The InChIKey is WQALWCMFRQSKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO4/c1-6(13)4-10(14)8-3-2-7(11)5-9(8)12(15)16/h2-3,5H,4H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)butane-1,3-dione?
1-(4-chloro-2-nitrophenyl)butane-1,3-dione has a molecular weight of 241.63 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)butane-1,3-dione is sourced from PubChem (CID 12826406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).