1-(5-nitro-2-propylphenyl)butan-1-one

C13H17NO3 — CID 71011848

IUPAC1-(5-nitro-2-propylphenyl)butan-1-one
SMILESCCCC(=O)c1cc([N+](=O)[O-])ccc1CCC
InChIInChI=1S/C13H17NO3/c1-3-5-10-7-8-11(14(16)17)9-12(10)13(15)6-4-2/h7-9H,3-6H2,1-2H3
InChIKeyJWEQSPDZEKOLJG-UHFFFAOYSA-N
MW235.28 g/mol
LogP3.53
Rot. Bonds6

About 1-(5-nitro-2-propylphenyl)butan-1-one

1-(5-nitro-2-propylphenyl)butan-1-one (PubChem CID 71011848) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(5-nitro-2-propylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(5-nitro-2-propylphenyl)butan-1-one
PubChem CID71011848
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(5-nitro-2-propylphenyl)butan-1-one
SMILESCCCC(=O)c1cc([N+](=O)[O-])ccc1CCC
InChIInChI=1S/C13H17NO3/c1-3-5-10-7-8-11(14(16)17)9-12(10)13(15)6-4-2/h7-9H,3-6H2,1-2H3
InChIKeyJWEQSPDZEKOLJG-UHFFFAOYSA-N
XLogP3.53
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxy-5-nitrophenyl)butan-1-one
CID 23019315
4-nitro-2-propylbenzoyl bromide
CID 22920954
(4-nitro-2-propylphenyl)methanamine
CID 152751762
4-nitro-2-propylaniline
CID 21492038
2-(4-nitro-2-propylphenyl)ethanamine
CID 152751761
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
ethyl 2-(3-bromopropyl)-5-nitrobenzoate
CID 134642504
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
1-(2-iodo-5-nitrophenyl)propan-1-one
CID 118824443
2-ethyl-5-nitrophenol
CID 18980077
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2-propylphenyl)butan-1-one?
The IUPAC name of 1-(5-nitro-2-propylphenyl)butan-1-one (CID 71011848) is 1-(5-nitro-2-propylphenyl)butan-1-one.
What is the SMILES notation for 1-(5-nitro-2-propylphenyl)butan-1-one?
The canonical SMILES for 1-(5-nitro-2-propylphenyl)butan-1-one is CCCC(=O)c1cc([N+](=O)[O-])ccc1CCC.
What is the InChIKey of 1-(5-nitro-2-propylphenyl)butan-1-one?
The InChIKey is JWEQSPDZEKOLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-5-10-7-8-11(14(16)17)9-12(10)13(15)6-4-2/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-(5-nitro-2-propylphenyl)butan-1-one?
1-(5-nitro-2-propylphenyl)butan-1-one has a molecular weight of 235.28 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2-propylphenyl)butan-1-one is sourced from PubChem (CID 71011848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).