CID 66849213

C12H10N4O2 — CID 66849213

IUPAC—
SMILESO=[N+]([O-])c1cccc(-c2ccccc2)c1.[N-]=[N+]=N
InChIInChI=1S/C12H9NO2.HN3/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-3-2/h1-9H;1H
InChIKeyTZIVSUXJNDVXBH-UHFFFAOYSA-N
MW242.24 g/mol
LogP4.14
Rot. Bonds2

About CID 66849213

CID 66849213 (PubChem CID 66849213) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol.

Molecular Properties

Compound NameCID 66849213
PubChem CID66849213
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name—
SMILESO=[N+]([O-])c1cccc(-c2ccccc2)c1.[N-]=[N+]=N
InChIInChI=1S/C12H9NO2.HN3/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-3-2/h1-9H;1H
InChIKeyTZIVSUXJNDVXBH-UHFFFAOYSA-N
XLogP4.14
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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
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CID 158057338
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CID 54368698
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
1-[4-(3-nitrophenyl)phenyl]cyclopropane-1-carboxylic acid
CID 82039214
nitric acid;4-(3-nitrophenyl)pyridine
CID 71334650
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
2-[4-(3-nitrophenyl)phenyl]acetic acid
CID 82039210
N-[4-(3-nitrophenyl)phenyl]benzamide
CID 173440643
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797

Frequently Asked Questions

What is the IUPAC name of CID 66849213?
The IUPAC name of CID 66849213 (CID 66849213) is not available.
What is the SMILES notation for CID 66849213?
The canonical SMILES for CID 66849213 is O=[N+]([O-])c1cccc(-c2ccccc2)c1.[N-]=[N+]=N.
What is the InChIKey of CID 66849213?
The InChIKey is TZIVSUXJNDVXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2.HN3/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;1-3-2/h1-9H;1H.
What are the key properties of CID 66849213?
CID 66849213 has a molecular weight of 242.24 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66849213 is sourced from PubChem (CID 66849213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).