3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide

C20H13BrN2O2 — CID 5041109

IUPAC3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide
SMILESNC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1cccc(Br)c1
InChIInChI=1S/C20H13BrN2O2/c21-13-5-3-6-14(10-13)23-20-17(19(22)24)11-16-15-7-2-1-4-12(15)8-9-18(16)25-20/h1-11H,(H2,22,24)/b23-20-
InChIKeyJAYIIRHBUCMLPE-ATJXCDBQSA-N
MW393.24 g/mol
LogP4.68
Rot. Bonds2

About 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide

3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide (PubChem CID 5041109) has the molecular formula C20H13BrN2O2 and a molecular weight of 393.24 g/mol. Its IUPAC name is 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide.

Molecular Properties

Compound Name3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide
PubChem CID5041109
Molecular FormulaC20H13BrN2O2
Molecular Weight393.24 g/mol
Exact Mass392.02
IUPAC Name3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide
SMILESNC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1cccc(Br)c1
InChIInChI=1S/C20H13BrN2O2/c21-13-5-3-6-14(10-13)23-20-17(19(22)24)11-16-15-7-2-1-4-12(15)8-9-18(16)25-20/h1-11H,(H2,22,24)/b23-20-
InChIKeyJAYIIRHBUCMLPE-ATJXCDBQSA-N
XLogP4.68
TPSA68.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide?
The IUPAC name of 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide (CID 5041109) is 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide.
What is the SMILES notation for 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide?
The canonical SMILES for 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide is NC(=O)c1cc2c(ccc3ccccc32)o/c1=N\c1cccc(Br)c1.
What is the InChIKey of 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide?
The InChIKey is JAYIIRHBUCMLPE-ATJXCDBQSA-N. The full InChI is InChI=1S/C20H13BrN2O2/c21-13-5-3-6-14(10-13)23-20-17(19(22)24)11-16-15-7-2-1-4-12(15)8-9-18(16)25-20/h1-11H,(H2,22,24)/b23-20-.
What are the key properties of 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide?
3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide has a molecular weight of 393.24 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)iminobenzo[f]chromene-2-carboxamide is sourced from PubChem (CID 5041109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).