(2,3-diamino-5-bromophenyl) formate

C7H7BrN2O2 — CID 88835372

IUPAC(2,3-diamino-5-bromophenyl) formate
SMILESNc1cc(Br)cc(OC=O)c1N
InChIInChI=1S/C7H7BrN2O2/c8-4-1-5(9)7(10)6(2-4)12-3-11/h1-3H,9-10H2
InChIKeyPKMBIIKAOJAGPC-UHFFFAOYSA-N
MW231.05 g/mol
LogP1.15
Rot. Bonds2

About (2,3-diamino-5-bromophenyl) formate

(2,3-diamino-5-bromophenyl) formate (PubChem CID 88835372) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is (2,3-diamino-5-bromophenyl) formate.

Molecular Properties

Compound Name(2,3-diamino-5-bromophenyl) formate
PubChem CID88835372
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name(2,3-diamino-5-bromophenyl) formate
SMILESNc1cc(Br)cc(OC=O)c1N
InChIInChI=1S/C7H7BrN2O2/c8-4-1-5(9)7(10)6(2-4)12-3-11/h1-3H,9-10H2
InChIKeyPKMBIIKAOJAGPC-UHFFFAOYSA-N
XLogP1.15
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,3-diamino-5-bromophenyl) formate?
The IUPAC name of (2,3-diamino-5-bromophenyl) formate (CID 88835372) is (2,3-diamino-5-bromophenyl) formate.
What is the SMILES notation for (2,3-diamino-5-bromophenyl) formate?
The canonical SMILES for (2,3-diamino-5-bromophenyl) formate is Nc1cc(Br)cc(OC=O)c1N.
What is the InChIKey of (2,3-diamino-5-bromophenyl) formate?
The InChIKey is PKMBIIKAOJAGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c8-4-1-5(9)7(10)6(2-4)12-3-11/h1-3H,9-10H2.
What are the key properties of (2,3-diamino-5-bromophenyl) formate?
(2,3-diamino-5-bromophenyl) formate has a molecular weight of 231.05 g/mol, XLogP of 1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-diamino-5-bromophenyl) formate is sourced from PubChem (CID 88835372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).