2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

C20H12BrN3O3 — CID 155569215

IUPAC2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILES[H]/N=C1\Oc2ccc3ccccc3c2C(c2ccccc2[N+](=O)[O-])C1(Br)C#N
InChIInChI=1S/C20H12BrN3O3/c21-20(11-22)18(14-7-3-4-8-15(14)24(25)26)17-13-6-2-1-5-12(13)9-10-16(17)27-19(20)23/h1-10,18,23H/b23-19-
InChIKeyNOWYQJMZYIKQKU-NMWGTECJSA-N
MW422.24 g/mol
LogP4.91
Rot. Bonds2

About 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 155569215) has the molecular formula C20H12BrN3O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID155569215
Molecular FormulaC20H12BrN3O3
Molecular Weight422.24 g/mol
Exact Mass421.01
IUPAC Name2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILES[H]/N=C1\Oc2ccc3ccccc3c2C(c2ccccc2[N+](=O)[O-])C1(Br)C#N
InChIInChI=1S/C20H12BrN3O3/c21-20(11-22)18(14-7-3-4-8-15(14)24(25)26)17-13-6-2-1-5-12(13)9-10-16(17)27-19(20)23/h1-10,18,23H/b23-19-
InChIKeyNOWYQJMZYIKQKU-NMWGTECJSA-N
XLogP4.91
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 155569215) is 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is [H]/N=C1\Oc2ccc3ccccc3c2C(c2ccccc2[N+](=O)[O-])C1(Br)C#N.
What is the InChIKey of 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is NOWYQJMZYIKQKU-NMWGTECJSA-N. The full InChI is InChI=1S/C20H12BrN3O3/c21-20(11-22)18(14-7-3-4-8-15(14)24(25)26)17-13-6-2-1-5-12(13)9-10-16(17)27-19(20)23/h1-10,18,23H/b23-19-.
What are the key properties of 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 422.24 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 155569215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).