6-(4-nitronaphthalen-1-yl)oxyhexan-2-one

C16H17NO4 — CID 63691549

IUPAC6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
SMILESCC(=O)CCCCOc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H17NO4/c1-12(18)6-4-5-11-21-16-10-9-15(17(19)20)13-7-2-3-8-14(13)16/h2-3,7-10H,4-6,11H2,1H3
InChIKeyVPDRVMAWGAUUPA-UHFFFAOYSA-N
MW287.31 g/mol
LogP3.89
Rot. Bonds7

About 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one

6-(4-nitronaphthalen-1-yl)oxyhexan-2-one (PubChem CID 63691549) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one.

Molecular Properties

Compound Name6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
PubChem CID63691549
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
SMILESCC(=O)CCCCOc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C16H17NO4/c1-12(18)6-4-5-11-21-16-10-9-15(17(19)20)13-7-2-3-8-14(13)16/h2-3,7-10H,4-6,11H2,1H3
InChIKeyVPDRVMAWGAUUPA-UHFFFAOYSA-N
XLogP3.89
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-nitronaphthalen-1-yl)oxyhexan-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-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
CID 143171180
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
2-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one
CID 158727588
5-(4-fluoro-2-nitrophenoxy)pentan-2-one
CID 62369027
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
5-(2-nitrophenoxy)pentanoic acid
CID 28971679
6-[10-(5-oxohexoxy)anthracen-9-yl]oxyhexan-2-one
CID 172550093
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976

Frequently Asked Questions

What is the IUPAC name of 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one?
The IUPAC name of 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one (CID 63691549) is 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one.
What is the SMILES notation for 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one?
The canonical SMILES for 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one is CC(=O)CCCCOc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one?
The InChIKey is VPDRVMAWGAUUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12(18)6-4-5-11-21-16-10-9-15(17(19)20)13-7-2-3-8-14(13)16/h2-3,7-10H,4-6,11H2,1H3.
What are the key properties of 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one?
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one has a molecular weight of 287.31 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-nitronaphthalen-1-yl)oxyhexan-2-one is sourced from PubChem (CID 63691549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).