(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid

C14H10N2O3 — CID 141114326

IUPAC(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid
SMILESO=C(O)NC(=O)N1c2cccc(-c3ccccc3)c21
InChIInChI=1S/C14H10N2O3/c17-13(15-14(18)19)16-11-8-4-7-10(12(11)16)9-5-2-1-3-6-9/h1-8H,(H,15,17)(H,18,19)
InChIKeyFGSJCFOZIUOTOD-UHFFFAOYSA-N
MW254.25 g/mol
LogP3.19
Rot. Bonds1

About (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid

(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid (PubChem CID 141114326) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid.

Molecular Properties

Compound Name(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid
PubChem CID141114326
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid
SMILESO=C(O)NC(=O)N1c2cccc(-c3ccccc3)c21
InChIInChI=1S/C14H10N2O3/c17-13(15-14(18)19)16-11-8-4-7-10(12(11)16)9-5-2-1-3-6-9/h1-8H,(H,15,17)(H,18,19)
InChIKeyFGSJCFOZIUOTOD-UHFFFAOYSA-N
XLogP3.19
TPSA69.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid?
The IUPAC name of (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid (CID 141114326) is (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid.
What is the SMILES notation for (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid?
The canonical SMILES for (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid is O=C(O)NC(=O)N1c2cccc(-c3ccccc3)c21.
What is the InChIKey of (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid?
The InChIKey is FGSJCFOZIUOTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c17-13(15-14(18)19)16-11-8-4-7-10(12(11)16)9-5-2-1-3-6-9/h1-8H,(H,15,17)(H,18,19).
What are the key properties of (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid?
(2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid has a molecular weight of 254.25 g/mol, XLogP of 3.19, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-7-azabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonyl)carbamic acid is sourced from PubChem (CID 141114326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).