nitrobenzene;urea

C8H13N5O4 — CID 22364416

IUPACnitrobenzene;urea
SMILESNC(N)=O.NC(N)=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.2CH4N2O/c8-7(9)6-4-2-1-3-5-6;2*2-1(3)4/h1-5H;2*(H4,2,3,4)
InChIKeyQBSRCMLFHXXLNU-UHFFFAOYSA-N
MW243.22 g/mol
LogP-0.36
Rot. Bonds1

About nitrobenzene;urea

nitrobenzene;urea (PubChem CID 22364416) has the molecular formula C8H13N5O4 and a molecular weight of 243.22 g/mol. Its IUPAC name is nitrobenzene;urea.

Molecular Properties

Compound Namenitrobenzene;urea
PubChem CID22364416
Molecular FormulaC8H13N5O4
Molecular Weight243.22 g/mol
Exact Mass243.10
IUPAC Namenitrobenzene;urea
SMILESNC(N)=O.NC(N)=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.2CH4N2O/c8-7(9)6-4-2-1-3-5-6;2*2-1(3)4/h1-5H;2*(H4,2,3,4)
InChIKeyQBSRCMLFHXXLNU-UHFFFAOYSA-N
XLogP-0.36
TPSA181.36 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 5-0.36
H-Bond Donors ≤ 54
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

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CID 23197461
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CID 22989049
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Frequently Asked Questions

What is the IUPAC name of nitrobenzene;urea?
The IUPAC name of nitrobenzene;urea (CID 22364416) is nitrobenzene;urea.
What is the SMILES notation for nitrobenzene;urea?
The canonical SMILES for nitrobenzene;urea is NC(N)=O.NC(N)=O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of nitrobenzene;urea?
The InChIKey is QBSRCMLFHXXLNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.2CH4N2O/c8-7(9)6-4-2-1-3-5-6;2*2-1(3)4/h1-5H;2*(H4,2,3,4).
What are the key properties of nitrobenzene;urea?
nitrobenzene;urea has a molecular weight of 243.22 g/mol, XLogP of -0.36, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;urea is sourced from PubChem (CID 22364416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).