3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile

C20H11Br2N3O3 — CID 155543663

IUPAC3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1(Br)C(=NBr)Oc2c(ccc3ccccc23)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H11Br2N3O3/c21-20(11-23)17(14-7-3-4-8-16(14)25(26)27)15-10-9-12-5-1-2-6-13(12)18(15)28-19(20)24-22/h1-10,17H
InChIKeyVQXLRESBGFHMIC-UHFFFAOYSA-N
MW501.13 g/mol
LogP5.64
Rot. Bonds2

About 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile

3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 155543663) has the molecular formula C20H11Br2N3O3 and a molecular weight of 501.13 g/mol. Its IUPAC name is 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
PubChem CID155543663
Molecular FormulaC20H11Br2N3O3
Molecular Weight501.13 g/mol
Exact Mass498.92
IUPAC Name3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1(Br)C(=NBr)Oc2c(ccc3ccccc23)C1c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H11Br2N3O3/c21-20(11-23)17(14-7-3-4-8-16(14)25(26)27)15-10-9-12-5-1-2-6-13(12)18(15)28-19(20)24-22/h1-10,17H
InChIKeyVQXLRESBGFHMIC-UHFFFAOYSA-N
XLogP5.64
TPSA88.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.13
LogP ≤ 55.64
H-Bond Donors ≤ 50
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 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile (CID 155543663) is 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is N#CC1(Br)C(=NBr)Oc2c(ccc3ccccc23)C1c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is VQXLRESBGFHMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2N3O3/c21-20(11-23)17(14-7-3-4-8-16(14)25(26)27)15-10-9-12-5-1-2-6-13(12)18(15)28-19(20)24-22/h1-10,17H.
What are the key properties of 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile?
3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 501.13 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-bromoimino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 155543663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).