4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride

C11H9Cl2NO5 — CID 54278590

IUPAC4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride
SMILESO=Cc1c([N+](=O)[O-])ccc(OCCCC(=O)Cl)c1Cl
InChIInChI=1S/C11H9Cl2NO5/c12-10(16)2-1-5-19-9-4-3-8(14(17)18)7(6-15)11(9)13/h3-4,6H,1-2,5H2
InChIKeyRPEMCKNZQFNELZ-UHFFFAOYSA-N
MW306.10 g/mol
LogP2.99
Rot. Bonds7

About 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride

4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride (PubChem CID 54278590) has the molecular formula C11H9Cl2NO5 and a molecular weight of 306.10 g/mol. Its IUPAC name is 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride.

Molecular Properties

Compound Name4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride
PubChem CID54278590
Molecular FormulaC11H9Cl2NO5
Molecular Weight306.10 g/mol
Exact Mass304.99
IUPAC Name4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride
SMILESO=Cc1c([N+](=O)[O-])ccc(OCCCC(=O)Cl)c1Cl
InChIInChI=1S/C11H9Cl2NO5/c12-10(16)2-1-5-19-9-4-3-8(14(17)18)7(6-15)11(9)13/h3-4,6H,1-2,5H2
InChIKeyRPEMCKNZQFNELZ-UHFFFAOYSA-N
XLogP2.99
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.10
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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

2-chloro-3-hydroxy-6-nitrobenzaldehyde
CID 13147354
4-(3-formyl-5-methyl-2-nitrophenoxy)butanoyl chloride
CID 54524499
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
3-chloro-6-nitrophthalaldehyde
CID 171006758
methyl 2-formyl-6-methoxy-3-nitrobenzoate
CID 171023954
4-(2,4-dichlorophenoxy)-N-[3-[4-(2,4-dichlorophenoxy)butanoylamino]-4-nitrophenyl]butanamide
CID 5181794
4-(5-methoxy-2-nitrophenoxy)butanoic acid
CID 102702553
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
3-(3-hydroxypropoxy)-4-nitrobenzaldehyde
CID 62115712
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
3-(4-chloro-2-nitrophenoxy)propan-1-ol
CID 43509924
5-(2-nitrophenoxy)pentanoic acid
CID 28971679

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride?
The IUPAC name of 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride (CID 54278590) is 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride.
What is the SMILES notation for 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride?
The canonical SMILES for 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride is O=Cc1c([N+](=O)[O-])ccc(OCCCC(=O)Cl)c1Cl.
What is the InChIKey of 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride?
The InChIKey is RPEMCKNZQFNELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl2NO5/c12-10(16)2-1-5-19-9-4-3-8(14(17)18)7(6-15)11(9)13/h3-4,6H,1-2,5H2.
What are the key properties of 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride?
4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride has a molecular weight of 306.10 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-formyl-4-nitrophenoxy)butanoyl chloride is sourced from PubChem (CID 54278590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).