1-nitro-3-(2-phenoxyethyl)benzene

C14H13NO3 — CID 54538108

IUPAC1-nitro-3-(2-phenoxyethyl)benzene
SMILESO=[N+]([O-])c1cccc(CCOc2ccccc2)c1
InChIInChI=1S/C14H13NO3/c16-15(17)13-6-4-5-12(11-13)9-10-18-14-7-2-1-3-8-14/h1-8,11H,9-10H2
InChIKeyQCQHRFQGCGGGSE-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.22
Rot. Bonds5

About 1-nitro-3-(2-phenoxyethyl)benzene

1-nitro-3-(2-phenoxyethyl)benzene (PubChem CID 54538108) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-nitro-3-(2-phenoxyethyl)benzene.

Molecular Properties

Compound Name1-nitro-3-(2-phenoxyethyl)benzene
PubChem CID54538108
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-nitro-3-(2-phenoxyethyl)benzene
SMILESO=[N+]([O-])c1cccc(CCOc2ccccc2)c1
InChIInChI=1S/C14H13NO3/c16-15(17)13-6-4-5-12(11-13)9-10-18-14-7-2-1-3-8-14/h1-8,11H,9-10H2
InChIKeyQCQHRFQGCGGGSE-UHFFFAOYSA-N
XLogP3.22
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.22
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

ethane;1-nitro-3-(phenoxymethyl)benzene
CID 142321514
O-[2-(3-nitrophenyl)ethyl]hydroxylamine
CID 67062828
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
N-(3-nitrophenyl)-3-(2-phenylethoxy)benzamide
CID 17134273
1-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-nitrobenzene
CID 14316804
methyl 3-[2-(4-nitrophenoxy)ethyl]benzoate
CID 177135212
1-(2-iodoethyl)-3-nitrobenzene
CID 53237888
phenyl 2-(3-nitrophenyl)acetate
CID 86103388
N'-[2-(3-nitrophenoxy)ethyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120872158

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(2-phenoxyethyl)benzene?
The IUPAC name of 1-nitro-3-(2-phenoxyethyl)benzene (CID 54538108) is 1-nitro-3-(2-phenoxyethyl)benzene.
What is the SMILES notation for 1-nitro-3-(2-phenoxyethyl)benzene?
The canonical SMILES for 1-nitro-3-(2-phenoxyethyl)benzene is O=[N+]([O-])c1cccc(CCOc2ccccc2)c1.
What is the InChIKey of 1-nitro-3-(2-phenoxyethyl)benzene?
The InChIKey is QCQHRFQGCGGGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c16-15(17)13-6-4-5-12(11-13)9-10-18-14-7-2-1-3-8-14/h1-8,11H,9-10H2.
What are the key properties of 1-nitro-3-(2-phenoxyethyl)benzene?
1-nitro-3-(2-phenoxyethyl)benzene has a molecular weight of 243.26 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(2-phenoxyethyl)benzene is sourced from PubChem (CID 54538108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).