formic acid;1-nitro-3-phenylbenzene

C13H11NO4 — CID 158057338

IUPACformic acid;1-nitro-3-phenylbenzene
SMILESO=CO.O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9NO2.CH2O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;2-1-3/h1-9H;1H,(H,2,3)
InChIKeyFKFHPKCQYPVPMW-UHFFFAOYSA-N
MW245.23 g/mol
LogP2.96
Rot. Bonds2

About formic acid;1-nitro-3-phenylbenzene

formic acid;1-nitro-3-phenylbenzene (PubChem CID 158057338) has the molecular formula C13H11NO4 and a molecular weight of 245.23 g/mol. Its IUPAC name is formic acid;1-nitro-3-phenylbenzene.

Molecular Properties

Compound Nameformic acid;1-nitro-3-phenylbenzene
PubChem CID158057338
Molecular FormulaC13H11NO4
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Nameformic acid;1-nitro-3-phenylbenzene
SMILESO=CO.O=[N+]([O-])c1cccc(-c2ccccc2)c1
InChIInChI=1S/C12H9NO2.CH2O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;2-1-3/h1-9H;1H,(H,2,3)
InChIKeyFKFHPKCQYPVPMW-UHFFFAOYSA-N
XLogP2.96
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
CID 66849213
CID 66849213
iodo hydrogen sulfate;1-nitro-3-phenylbenzene
CID 174702037
1-fluoro-3-nitrobenzene;formic acid
CID 162160799
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039214
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
5-(3-nitrophenyl)-2,3-diphenyl-1H-pyrrole
CID 102369150

Frequently Asked Questions

What is the IUPAC name of formic acid;1-nitro-3-phenylbenzene?
The IUPAC name of formic acid;1-nitro-3-phenylbenzene (CID 158057338) is formic acid;1-nitro-3-phenylbenzene.
What is the SMILES notation for formic acid;1-nitro-3-phenylbenzene?
The canonical SMILES for formic acid;1-nitro-3-phenylbenzene is O=CO.O=[N+]([O-])c1cccc(-c2ccccc2)c1.
What is the InChIKey of formic acid;1-nitro-3-phenylbenzene?
The InChIKey is FKFHPKCQYPVPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.CH2O2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;2-1-3/h1-9H;1H,(H,2,3).
What are the key properties of formic acid;1-nitro-3-phenylbenzene?
formic acid;1-nitro-3-phenylbenzene has a molecular weight of 245.23 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;1-nitro-3-phenylbenzene is sourced from PubChem (CID 158057338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).