cycloheptane;1-(3-nitrophenyl)ethanone

C15H21NO3 — CID 142103484

IUPACcycloheptane;1-(3-nitrophenyl)ethanone
SMILESC1CCCCCC1.CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO3.C7H14/c1-6(10)7-3-2-4-8(5-7)9(11)12;1-2-4-6-7-5-3-1/h2-5H,1H3;1-7H2
InChIKeyXZAIAIRDVDRGBZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP4.53
Rot. Bonds2

About cycloheptane;1-(3-nitrophenyl)ethanone

cycloheptane;1-(3-nitrophenyl)ethanone (PubChem CID 142103484) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is cycloheptane;1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Namecycloheptane;1-(3-nitrophenyl)ethanone
PubChem CID142103484
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namecycloheptane;1-(3-nitrophenyl)ethanone
SMILESC1CCCCCC1.CC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H7NO3.C7H14/c1-6(10)7-3-2-4-8(5-7)9(11)12;1-2-4-6-7-5-3-1/h2-5H,1H3;1-7H2
InChIKeyXZAIAIRDVDRGBZ-UHFFFAOYSA-N
XLogP4.53
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.53
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-(3-nitrophenyl)ethanone;(E)-1-(3-nitrophenyl)ethylidenehydrazine
CID 172958037
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
(E)-4-hydroxy-3-(3-nitrophenyl)pent-3-en-2-one
CID 15191174
3-nitrobenzoyl iodide
CID 87511250
2-diazo-1-(3-nitrophenyl)propan-1-one
CID 174469217
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
1-[methyl-(3-nitrobenzoyl)amino]cyclohexane-1-carboxylic acid
CID 120539896
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethane;methyl 3-nitrobenzoate
CID 166455377
prop-1-en-2-yl 3-nitrobenzoate
CID 11413099
N-(4-acetylphenyl)-N'-(3-nitrophenyl)oxamide
CID 108513258
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425

Frequently Asked Questions

What is the IUPAC name of cycloheptane;1-(3-nitrophenyl)ethanone?
The IUPAC name of cycloheptane;1-(3-nitrophenyl)ethanone (CID 142103484) is cycloheptane;1-(3-nitrophenyl)ethanone.
What is the SMILES notation for cycloheptane;1-(3-nitrophenyl)ethanone?
The canonical SMILES for cycloheptane;1-(3-nitrophenyl)ethanone is C1CCCCCC1.CC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of cycloheptane;1-(3-nitrophenyl)ethanone?
The InChIKey is XZAIAIRDVDRGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.C7H14/c1-6(10)7-3-2-4-8(5-7)9(11)12;1-2-4-6-7-5-3-1/h2-5H,1H3;1-7H2.
What are the key properties of cycloheptane;1-(3-nitrophenyl)ethanone?
cycloheptane;1-(3-nitrophenyl)ethanone has a molecular weight of 263.34 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptane;1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 142103484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).