azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone

C14H18N2O4 — CID 103604579

IUPACazocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCCCCCC1
InChIInChI=1S/C14H18N2O4/c17-13-10-11(6-7-12(13)16(19)20)14(18)15-8-4-2-1-3-5-9-15/h6-7,10,17H,1-5,8-9H2
InChIKeySVQCGXLVZGWLOG-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.71
Rot. Bonds2

About azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone

azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone (PubChem CID 103604579) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone.

Molecular Properties

Compound Nameazocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
PubChem CID103604579
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Nameazocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCCCCCC1
InChIInChI=1S/C14H18N2O4/c17-13-10-11(6-7-12(13)16(19)20)14(18)15-8-4-2-1-3-5-9-15/h6-7,10,17H,1-5,8-9H2
InChIKeySVQCGXLVZGWLOG-UHFFFAOYSA-N
XLogP2.71
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.71
H-Bond Donors ≤ 51
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'}

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Related Compounds

[4-(3-hydroxy-4-nitrobenzoyl)piperazin-1-yl]-phenylmethanone
CID 24545155
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
(3-hydroxy-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 103604644
(3-fluoro-4-nitrophenyl)-piperidin-1-ylmethanone
CID 62681083
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
(3,4-dimethylpyrrolidin-1-yl)-(3-hydroxy-4-nitrophenyl)methanone
CID 103713639
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
(3-hydroxy-4-nitrophenyl)-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103852419
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
(3-hydroxy-4-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 103747814
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581

Frequently Asked Questions

What is the IUPAC name of azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone?
The IUPAC name of azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone (CID 103604579) is azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone.
What is the SMILES notation for azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone?
The canonical SMILES for azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCCCCCC1.
What is the InChIKey of azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone?
The InChIKey is SVQCGXLVZGWLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-13-10-11(6-7-12(13)16(19)20)14(18)15-8-4-2-1-3-5-9-15/h6-7,10,17H,1-5,8-9H2.
What are the key properties of azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone?
azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone has a molecular weight of 278.31 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azocan-1-yl-(3-hydroxy-4-nitrophenyl)methanone is sourced from PubChem (CID 103604579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).