phenyl N-(4-nitrophenyl)carbamate

C13H10N2O4 — CID 11322856

IUPACphenyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1
InChIInChI=1S/C13H10N2O4/c16-13(19-12-4-2-1-3-5-12)14-10-6-8-11(9-7-10)15(17)18/h1-9H,(H,14,16)
InChIKeySMRCVOHHIZIIEY-UHFFFAOYSA-N
MW258.23 g/mol
LogP3.21
Rot. Bonds3

About phenyl N-(4-nitrophenyl)carbamate

phenyl N-(4-nitrophenyl)carbamate (PubChem CID 11322856) has the molecular formula C13H10N2O4 and a molecular weight of 258.23 g/mol. Its IUPAC name is phenyl N-(4-nitrophenyl)carbamate.

Molecular Properties

Compound Namephenyl N-(4-nitrophenyl)carbamate
PubChem CID11322856
Molecular FormulaC13H10N2O4
Molecular Weight258.23 g/mol
Exact Mass258.06
IUPAC Namephenyl N-(4-nitrophenyl)carbamate
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1
InChIInChI=1S/C13H10N2O4/c16-13(19-12-4-2-1-3-5-12)14-10-6-8-11(9-7-10)15(17)18/h1-9H,(H,14,16)
InChIKeySMRCVOHHIZIIEY-UHFFFAOYSA-N
XLogP3.21
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of phenyl N-(4-nitrophenyl)carbamate?
The IUPAC name of phenyl N-(4-nitrophenyl)carbamate (CID 11322856) is phenyl N-(4-nitrophenyl)carbamate.
What is the SMILES notation for phenyl N-(4-nitrophenyl)carbamate?
The canonical SMILES for phenyl N-(4-nitrophenyl)carbamate is O=C(Nc1ccc([N+](=O)[O-])cc1)Oc1ccccc1.
What is the InChIKey of phenyl N-(4-nitrophenyl)carbamate?
The InChIKey is SMRCVOHHIZIIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O4/c16-13(19-12-4-2-1-3-5-12)14-10-6-8-11(9-7-10)15(17)18/h1-9H,(H,14,16).
What are the key properties of phenyl N-(4-nitrophenyl)carbamate?
phenyl N-(4-nitrophenyl)carbamate has a molecular weight of 258.23 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(4-nitrophenyl)carbamate is sourced from PubChem (CID 11322856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).