(2-nitro-1-phenylethyl)benzene

C14H13NO2 — CID 11521460

IUPAC(2-nitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyVDNFXIRVUATOEG-UHFFFAOYSA-N
MW227.26 g/mol
LogP3.10
Rot. Bonds4

About (2-nitro-1-phenylethyl)benzene

(2-nitro-1-phenylethyl)benzene (PubChem CID 11521460) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is (2-nitro-1-phenylethyl)benzene.

Molecular Properties

Compound Name(2-nitro-1-phenylethyl)benzene
PubChem CID11521460
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name(2-nitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C14H13NO2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2
InChIKeyVDNFXIRVUATOEG-UHFFFAOYSA-N
XLogP3.10
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-nitro-1-phenylethyl)benzene
CID 3919494
2-[(1S)-2-nitro-1-phenylethyl]phenol
CID 132503470
[(1R)-1-chloro-2-nitroethyl]benzene
CID 164680326
[2-[(1R)-2-nitro-1-phenylethyl]phenyl]methanol
CID 71367990
3-(2-nitro-1-phenylethyl)-1H-indole
CID 2740778
4-nitro-3-phenylbutanal
CID 75046041
(2-nitro-1-phenylethyl) formate
CID 57260888
(2R,3R)-1-nitro-3-phenylbutan-2-ol
CID 102161516
(3R)-4-nitro-3-phenylbutanoic acid
CID 26339937
(2-nitro-1-phenylethyl) nitrite
CID 163739993
3-hydroxy-4-[(1R)-2-nitro-1-phenylethyl]-2H-furan-5-one
CID 131872991
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340

Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-phenylethyl)benzene?
The IUPAC name of (2-nitro-1-phenylethyl)benzene (CID 11521460) is (2-nitro-1-phenylethyl)benzene.
What is the SMILES notation for (2-nitro-1-phenylethyl)benzene?
The canonical SMILES for (2-nitro-1-phenylethyl)benzene is O=[N+]([O-])CC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylethyl)benzene?
The InChIKey is VDNFXIRVUATOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO2/c16-15(17)11-14(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14H,11H2.
What are the key properties of (2-nitro-1-phenylethyl)benzene?
(2-nitro-1-phenylethyl)benzene has a molecular weight of 227.26 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylethyl)benzene is sourced from PubChem (CID 11521460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).