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

C20H11Br2N3O3 — CID 155558187

IUPAC2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1(Br)C(=NBr)Oc2ccc3ccccc3c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11Br2N3O3/c21-20(11-23)18(13-5-3-6-14(10-13)25(26)27)17-15-7-2-1-4-12(15)8-9-16(17)28-19(20)24-22/h1-10,18H
InChIKeyOKFGQMTUOHHSAJ-UHFFFAOYSA-N
MW501.13 g/mol
LogP5.64
Rot. Bonds2

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

2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 155558187) has the molecular formula C20H11Br2N3O3 and a molecular weight of 501.13 g/mol. Its IUPAC name is 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID155558187
Molecular FormulaC20H11Br2N3O3
Molecular Weight501.13 g/mol
Exact Mass498.92
IUPAC Name2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESN#CC1(Br)C(=NBr)Oc2ccc3ccccc3c2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H11Br2N3O3/c21-20(11-23)18(13-5-3-6-14(10-13)25(26)27)17-15-7-2-1-4-12(15)8-9-16(17)28-19(20)24-22/h1-10,18H
InChIKeyOKFGQMTUOHHSAJ-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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Related Compounds

(1S,2S,3Z)-2-bromo-3-bromoimino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
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2-bromo-3-imino-1-(2-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 155569215
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CID 19101008
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CID 11303599
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
CID 102599470
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 155558187) is 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is N#CC1(Br)C(=NBr)Oc2ccc3ccccc3c2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is OKFGQMTUOHHSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Br2N3O3/c21-20(11-23)18(13-5-3-6-14(10-13)25(26)27)17-15-7-2-1-4-12(15)8-9-16(17)28-19(20)24-22/h1-10,18H.
What are the key properties of 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-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 2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 155558187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).