ethane;1-nitro-3-(phenoxymethyl)benzene

C17H23NO3 — CID 142321514

IUPACethane;1-nitro-3-(phenoxymethyl)benzene
SMILESCC.CC.O=[N+]([O-])c1cccc(COc2ccccc2)c1
InChIInChI=1S/C13H11NO3.2C2H6/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13;2*1-2/h1-9H,10H2;2*1-2H3
InChIKeyXSTBDNDSBHJNII-UHFFFAOYSA-N
MW289.38 g/mol
LogP5.23
Rot. Bonds4

About ethane;1-nitro-3-(phenoxymethyl)benzene

ethane;1-nitro-3-(phenoxymethyl)benzene (PubChem CID 142321514) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethane;1-nitro-3-(phenoxymethyl)benzene.

Molecular Properties

Compound Nameethane;1-nitro-3-(phenoxymethyl)benzene
PubChem CID142321514
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethane;1-nitro-3-(phenoxymethyl)benzene
SMILESCC.CC.O=[N+]([O-])c1cccc(COc2ccccc2)c1
InChIInChI=1S/C13H11NO3.2C2H6/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13;2*1-2/h1-9H,10H2;2*1-2H3
InChIKeyXSTBDNDSBHJNII-UHFFFAOYSA-N
XLogP5.23
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.23
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-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-[(4-phenylphenoxy)methyl]benzene
CID 58287787
1-ethyl-3-[(3-nitrophenyl)methoxy]benzene
CID 60627241
1-[[4-(4-methylphenyl)phenoxy]methyl]-3-nitrobenzene
CID 894550
[3-[(3-nitrophenyl)methoxy]phenyl]methanamine
CID 60880181
1-[(3-fluorophenoxy)methyl]-3-nitrobenzene
CID 60628017
1-[4-[(3-nitrophenyl)methoxy]phenyl]ethanone
CID 24695698
1-nitro-3-(2-phenoxyethyl)benzene
CID 54538108
4-[(3-nitrophenyl)methoxy]benzenesulfonyl chloride
CID 43108766
3-[(3-nitrophenoxy)methyl]benzoic acid
CID 14974400
1-bromo-2-methyl-4-[(3-nitrophenyl)methoxy]benzene
CID 83132951
4,4,5,5-tetramethyl-2-[4-[(3-nitrophenyl)methoxy]phenyl]-1,3,2-dioxaborolane
CID 165390886

Frequently Asked Questions

What is the IUPAC name of ethane;1-nitro-3-(phenoxymethyl)benzene?
The IUPAC name of ethane;1-nitro-3-(phenoxymethyl)benzene (CID 142321514) is ethane;1-nitro-3-(phenoxymethyl)benzene.
What is the SMILES notation for ethane;1-nitro-3-(phenoxymethyl)benzene?
The canonical SMILES for ethane;1-nitro-3-(phenoxymethyl)benzene is CC.CC.O=[N+]([O-])c1cccc(COc2ccccc2)c1.
What is the InChIKey of ethane;1-nitro-3-(phenoxymethyl)benzene?
The InChIKey is XSTBDNDSBHJNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO3.2C2H6/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13;2*1-2/h1-9H,10H2;2*1-2H3.
What are the key properties of ethane;1-nitro-3-(phenoxymethyl)benzene?
ethane;1-nitro-3-(phenoxymethyl)benzene has a molecular weight of 289.38 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-nitro-3-(phenoxymethyl)benzene is sourced from PubChem (CID 142321514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).