(1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

C21H14Br2N2O2 — CID 155569227

IUPAC(1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1ccccc1[C@H]1c2c(ccc3ccccc23)O/C(=N\Br)[C@@]1(Br)C#N
InChIInChI=1S/C21H14Br2N2O2/c1-26-16-9-5-4-8-15(16)19-18-14-7-3-2-6-13(14)10-11-17(18)27-20(25-23)21(19,22)12-24/h2-11,19H,1H3/b25-20-/t19-,21+/m0/s1
InChIKeyANANRPAZYQDTJP-DPWYQXAMSA-N
MW486.16 g/mol
LogP5.74
Rot. Bonds2

About (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile

(1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 155569227) has the molecular formula C21H14Br2N2O2 and a molecular weight of 486.16 g/mol. Its IUPAC name is (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name(1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID155569227
Molecular FormulaC21H14Br2N2O2
Molecular Weight486.16 g/mol
Exact Mass483.94
IUPAC Name(1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1ccccc1[C@H]1c2c(ccc3ccccc23)O/C(=N\Br)[C@@]1(Br)C#N
InChIInChI=1S/C21H14Br2N2O2/c1-26-16-9-5-4-8-15(16)19-18-14-7-3-2-6-13(14)10-11-17(18)27-20(25-23)21(19,22)12-24/h2-11,19H,1H3/b25-20-/t19-,21+/m0/s1
InChIKeyANANRPAZYQDTJP-DPWYQXAMSA-N
XLogP5.74
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.16
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 155569227) is (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is COc1ccccc1[C@H]1c2c(ccc3ccccc23)O/C(=N\Br)[C@@]1(Br)C#N.
What is the InChIKey of (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is ANANRPAZYQDTJP-DPWYQXAMSA-N. The full InChI is InChI=1S/C21H14Br2N2O2/c1-26-16-9-5-4-8-15(16)19-18-14-7-3-2-6-13(14)10-11-17(18)27-20(25-23)21(19,22)12-24/h2-11,19H,1H3/b25-20-/t19-,21+/m0/s1.
What are the key properties of (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile?
(1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 486.16 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 155569227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).