2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone

C20H22N2O4 — CID 38113514

IUPAC2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)n1c2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C20H22N2O4/c23-20(13-26-15-7-5-6-14(12-15)22(24)25)21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)21/h5-7,12H,1-4,8-11,13H2
InChIKeyWXEJYMVIOBGBRF-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.87
Rot. Bonds4

About 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone

2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone (PubChem CID 38113514) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone.

Molecular Properties

Compound Name2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
PubChem CID38113514
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone
SMILESO=C(COc1cccc([N+](=O)[O-])c1)n1c2c(c3c1CCCC3)CCCC2
InChIInChI=1S/C20H22N2O4/c23-20(13-26-15-7-5-6-14(12-15)22(24)25)21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)21/h5-7,12H,1-4,8-11,13H2
InChIKeyWXEJYMVIOBGBRF-UHFFFAOYSA-N
XLogP3.87
TPSA74.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(2,6-dimethylpiperidin-1-yl)-2-(3-nitrophenoxy)ethanone
CID 78762245
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 107224214
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
N,N-dimethyl-2-[4-[2-(3-nitrophenoxy)acetyl]-1,4-diazepan-1-yl]acetamide
CID 46472990
4-[2-(3-nitrophenoxy)acetyl]morpholine-2-carboxylic acid
CID 119238888
2-[1-[2-(3-nitrophenoxy)acetyl]piperidin-4-yl]acetic acid
CID 119177958
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
1-(2,6-difluorophenyl)-2-(3-nitrophenoxy)ethanone
CID 60662380
N-cyclopropyl-2-(3-nitrophenoxy)acetamide
CID 7865440
1-[(3S)-3-methyl-3-phenylpiperidin-1-yl]-2-(3-nitrophenoxy)ethanone
CID 99807755
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
The IUPAC name of 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone (CID 38113514) is 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone.
What is the SMILES notation for 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
The canonical SMILES for 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone is O=C(COc1cccc([N+](=O)[O-])c1)n1c2c(c3c1CCCC3)CCCC2.
What is the InChIKey of 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
The InChIKey is WXEJYMVIOBGBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-20(13-26-15-7-5-6-14(12-15)22(24)25)21-18-10-3-1-8-16(18)17-9-2-4-11-19(17)21/h5-7,12H,1-4,8-11,13H2.
What are the key properties of 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone?
2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone has a molecular weight of 354.41 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenoxy)-1-(1,2,3,4,5,6,7,8-octahydrocarbazol-9-yl)ethanone is sourced from PubChem (CID 38113514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).