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

C14H12N2O4 — CID 3919494

IUPAC1-nitro-3-(2-nitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c17-15(18)10-14(11-5-2-1-3-6-11)12-7-4-8-13(9-12)16(19)20/h1-9,14H,10H2
InChIKeySMVLNJXTOQQFDL-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.00
Rot. Bonds5

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

1-nitro-3-(2-nitro-1-phenylethyl)benzene (PubChem CID 3919494) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-nitro-3-(2-nitro-1-phenylethyl)benzene.

Molecular Properties

Compound Name1-nitro-3-(2-nitro-1-phenylethyl)benzene
PubChem CID3919494
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name1-nitro-3-(2-nitro-1-phenylethyl)benzene
SMILESO=[N+]([O-])CC(c1ccccc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12N2O4/c17-15(18)10-14(11-5-2-1-3-6-11)12-7-4-8-13(9-12)16(19)20/h1-9,14H,10H2
InChIKeySMVLNJXTOQQFDL-UHFFFAOYSA-N
XLogP3.00
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2-nitro-1-phenylethyl)benzene
CID 11521460
N-[2-nitro-1-(3-nitrophenyl)ethyl]aniline
CID 101428358
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
1-[1-(4-methylphenyl)-2-[2-(4-methylphenyl)-2-(3-nitrophenyl)ethoxy]ethyl]-3-nitrobenzene
CID 139807960
3-[2-nitro-1-(3-nitrophenyl)ethyl]pentane-2,4-dione
CID 102494136
N-methoxy-2-nitro-1-(3-nitrophenyl)ethanamine
CID 10824009
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
molecular hydrogen;1-nitro-3-propan-2-ylbenzene
CID 167689608
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
(1R)-2,2,2-trichloro-1-(3-nitrophenyl)ethanol
CID 6922856

Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-(2-nitro-1-phenylethyl)benzene?
The IUPAC name of 1-nitro-3-(2-nitro-1-phenylethyl)benzene (CID 3919494) is 1-nitro-3-(2-nitro-1-phenylethyl)benzene.
What is the SMILES notation for 1-nitro-3-(2-nitro-1-phenylethyl)benzene?
The canonical SMILES for 1-nitro-3-(2-nitro-1-phenylethyl)benzene is O=[N+]([O-])CC(c1ccccc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-nitro-3-(2-nitro-1-phenylethyl)benzene?
The InChIKey is SMVLNJXTOQQFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c17-15(18)10-14(11-5-2-1-3-6-11)12-7-4-8-13(9-12)16(19)20/h1-9,14H,10H2.
What are the key properties of 1-nitro-3-(2-nitro-1-phenylethyl)benzene?
1-nitro-3-(2-nitro-1-phenylethyl)benzene has a molecular weight of 272.26 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-(2-nitro-1-phenylethyl)benzene is sourced from PubChem (CID 3919494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).