1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one

C13H17NO4 — CID 83013412

IUPAC1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
SMILESCCC(=O)Cc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H17NO4/c1-4-11(15)7-10-5-6-12(14(16)17)13(8-10)18-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyQREZFQRDAPENFE-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.90
Rot. Bonds6

About 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one

1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one (PubChem CID 83013412) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
PubChem CID83013412
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one
SMILESCCC(=O)Cc1ccc([N+](=O)[O-])c(OC(C)C)c1
InChIInChI=1S/C13H17NO4/c1-4-11(15)7-10-5-6-12(14(16)17)13(8-10)18-9(2)3/h5-6,8-9H,4,7H2,1-3H3
InChIKeyQREZFQRDAPENFE-UHFFFAOYSA-N
XLogP2.90
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
1-(3-ethoxy-4-propan-2-yloxyphenyl)butan-2-one
CID 82160972
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
4-(2-bromo-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013499
2-[5-(aminomethyl)-2-nitrophenoxy]propanoic acid
CID 62114273
4-[(4-nitro-3-propan-2-yloxyphenyl)methyl]pyridine
CID 175048104
1-cyclopropyl-N-ethyl-2-(4-nitro-3-propan-2-yloxyphenyl)ethanamine
CID 83003504
1-methoxy-3-(3-methoxy-4-nitrophenyl)propan-2-one
CID 63677101
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
2-[5-(aminomethyl)-2-nitrophenoxy]butanamide
CID 62900391
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one?
The IUPAC name of 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one (CID 83013412) is 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one.
What is the SMILES notation for 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one?
The canonical SMILES for 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one is CCC(=O)Cc1ccc([N+](=O)[O-])c(OC(C)C)c1.
What is the InChIKey of 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one?
The InChIKey is QREZFQRDAPENFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-4-11(15)7-10-5-6-12(14(16)17)13(8-10)18-9(2)3/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one?
1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one has a molecular weight of 251.28 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitro-3-propan-2-yloxyphenyl)butan-2-one is sourced from PubChem (CID 83013412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).