1-(4-iodo-3-nitrophenyl)butan-1-one

C10H10INO3 — CID 174678775

IUPAC1-(4-iodo-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1ccc(I)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10INO3/c1-2-3-10(13)7-4-5-8(11)9(6-7)12(14)15/h4-6H,2-3H2,1H3
InChIKeyVJGJKVLMYGBTMZ-UHFFFAOYSA-N
MW319.10 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-iodo-3-nitrophenyl)butan-1-one

1-(4-iodo-3-nitrophenyl)butan-1-one (PubChem CID 174678775) has the molecular formula C10H10INO3 and a molecular weight of 319.10 g/mol. Its IUPAC name is 1-(4-iodo-3-nitrophenyl)butan-1-one.

Molecular Properties

Compound Name1-(4-iodo-3-nitrophenyl)butan-1-one
PubChem CID174678775
Molecular FormulaC10H10INO3
Molecular Weight319.10 g/mol
Exact Mass318.97
IUPAC Name1-(4-iodo-3-nitrophenyl)butan-1-one
SMILESCCCC(=O)c1ccc(I)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10INO3/c1-2-3-10(13)7-4-5-8(11)9(6-7)12(14)15/h4-6H,2-3H2,1H3
InChIKeyVJGJKVLMYGBTMZ-UHFFFAOYSA-N
XLogP3.18
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.10
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-(4-methyl-3-nitrophenyl)dodecan-1-one
CID 45357994
1-[4-(3-hydroxypropoxy)-3-nitrophenyl]butan-1-one
CID 82064123
N-(dipropylcarbamoyl)-4-iodo-3-nitrobenzamide
CID 71557301
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
(4-iodo-3-nitrophenyl)-pyridin-4-ylmethanone
CID 134638324
3-chloro-1-(3-methyl-4-nitrophenyl)propan-1-one
CID 134628673
4-chloro-1-(4-ethyl-3-nitrophenyl)butan-1-one
CID 94271537
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
1-(3,4-dinitrophenyl)-4-methoxybutan-1-one
CID 162135365
3-bromo-1-(4-methoxy-3-nitrophenyl)propan-1-one
CID 82136360

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodo-3-nitrophenyl)butan-1-one?
The IUPAC name of 1-(4-iodo-3-nitrophenyl)butan-1-one (CID 174678775) is 1-(4-iodo-3-nitrophenyl)butan-1-one.
What is the SMILES notation for 1-(4-iodo-3-nitrophenyl)butan-1-one?
The canonical SMILES for 1-(4-iodo-3-nitrophenyl)butan-1-one is CCCC(=O)c1ccc(I)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-iodo-3-nitrophenyl)butan-1-one?
The InChIKey is VJGJKVLMYGBTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10INO3/c1-2-3-10(13)7-4-5-8(11)9(6-7)12(14)15/h4-6H,2-3H2,1H3.
What are the key properties of 1-(4-iodo-3-nitrophenyl)butan-1-one?
1-(4-iodo-3-nitrophenyl)butan-1-one has a molecular weight of 319.10 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodo-3-nitrophenyl)butan-1-one is sourced from PubChem (CID 174678775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).