2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

C23H18Br2N2O — CID 71835512

IUPAC2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2=Cc2ccccc2Br)C1c1ccccc1Br
InChIInChI=1S/C23H18Br2N2O/c24-19-10-3-1-6-14(19)12-15-7-5-9-17-21(16-8-2-4-11-20(16)25)18(13-26)23(27)28-22(15)17/h1-4,6,8,10-12,21H,5,7,9,27H2
InChIKeySYQZYJOPPGHJHC-UHFFFAOYSA-N
MW498.22 g/mol
LogP6.54
Rot. Bonds2

About 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile

2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (PubChem CID 71835512) has the molecular formula C23H18Br2N2O and a molecular weight of 498.22 g/mol. Its IUPAC name is 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
PubChem CID71835512
Molecular FormulaC23H18Br2N2O
Molecular Weight498.22 g/mol
Exact Mass495.98
IUPAC Name2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2=Cc2ccccc2Br)C1c1ccccc1Br
InChIInChI=1S/C23H18Br2N2O/c24-19-10-3-1-6-14(19)12-15-7-5-9-17-21(16-8-2-4-11-20(16)25)18(13-26)23(27)28-22(15)17/h1-4,6,8,10-12,21H,5,7,9,27H2
InChIKeySYQZYJOPPGHJHC-UHFFFAOYSA-N
XLogP6.54
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.22
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dhp_amino_CN_A(13)', 'substructure': 'N/A'}

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Related Compounds

(4R,8Z)-2-amino-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1035795
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-6-propan-2-yl-5,7-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 71835500
(4R,8E)-2-amino-4-(1-ethyl-5-methylpyrazol-4-yl)-8-[(1-ethyl-5-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1229828
(4R,8E)-2-amino-4-(1-ethyl-3-methylpyrazol-4-yl)-8-[(1-ethyl-3-methylpyrazol-4-yl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 996673
(4R,8E)-2-amino-4-(4-chlorophenyl)-8-[(4-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1041850
2-amino-4-thiophen-2-yl-8-(thiophen-2-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 4038201
(4S,7E)-2-amino-7-benzylidene-4-phenyl-5,6-dihydro-4H-cyclopenta[b]pyran-3-carbonitrile
CID 693825
(4R,8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 1215598
(8E)-2-amino-4-(3-fluorophenyl)-8-[(3-fluorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 6526092
(8E)-2-amino-4-thiophen-3-yl-8-(thiophen-3-ylmethylidene)-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 5285234
(4R,6S,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823247
(4R,6R,8E)-2-amino-6-tert-butyl-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile
CID 40823246

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile (CID 71835512) is 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCCC2=Cc2ccccc2Br)C1c1ccccc1Br.
What is the InChIKey of 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
The InChIKey is SYQZYJOPPGHJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Br2N2O/c24-19-10-3-1-6-14(19)12-15-7-5-9-17-21(16-8-2-4-11-20(16)25)18(13-26)23(27)28-22(15)17/h1-4,6,8,10-12,21H,5,7,9,27H2.
What are the key properties of 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile?
2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile has a molecular weight of 498.22 g/mol, XLogP of 6.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-bromophenyl)-8-[(2-bromophenyl)methylidene]-4,5,6,7-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 71835512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).