2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile

C23H15Br2N3O2 — CID 3845004

IUPAC2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)c(/C=N/c3ccc(Br)cc3)cc2C1c1ccc(Br)cc1
InChIInChI=1S/C23H15Br2N3O2/c24-15-3-1-13(2-4-15)22-18-9-14(12-28-17-7-5-16(25)6-8-17)20(29)10-21(18)30-23(27)19(22)11-26/h1-10,12,22,29H,27H2/b28-12+
InChIKeyUGFYPCHXFAYJPI-KVSWJAHQSA-N
MW525.20 g/mol
LogP5.89
Rot. Bonds3

About 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 3845004) has the molecular formula C23H15Br2N3O2 and a molecular weight of 525.20 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID3845004
Molecular FormulaC23H15Br2N3O2
Molecular Weight525.20 g/mol
Exact Mass522.95
IUPAC Name2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)c(/C=N/c3ccc(Br)cc3)cc2C1c1ccc(Br)cc1
InChIInChI=1S/C23H15Br2N3O2/c24-15-3-1-13(2-4-15)22-18-9-14(12-28-17-7-5-16(25)6-8-17)20(29)10-21(18)30-23(27)19(22)11-26/h1-10,12,22,29H,27H2/b28-12+
InChIKeyUGFYPCHXFAYJPI-KVSWJAHQSA-N
XLogP5.89
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.20
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-2-amino-7-hydroxy-4-(3-iodophenyl)-6-(naphthalen-1-yliminomethyl)-4H-chromene-3-carbonitrile
CID 137231535
(4S)-2-amino-4-(3-fluorophenyl)-7-hydroxy-6-[(2-methylphenyl)iminomethyl]-4H-chromene-3-carbonitrile
CID 135688673
2-amino-6-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-7-hydroxy-4-pyridin-3-yl-4H-chromene-3-carbonitrile
CID 171978678
(4R)-2-amino-7-bromo-4-(4-tert-butylphenyl)-4H-benzo[g]chromene-3-carbonitrile
CID 40822629
(4R)-2-amino-7-hydroxy-4-(4-methylphenyl)-4H-chromene-3-carbonitrile
CID 752580
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] 4-chlorobenzoate
CID 19121752
[2-amino-4-(4-bromophenyl)-3-cyano-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121766
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
2-amino-7-hydroxy-4-(4-propan-2-ylphenyl)-4H-chromene-3-carbonitrile
CID 2835001
2-amino-7-hydroxy-4-(4-methylsulfanylphenyl)-4H-chromene-3-carbonitrile
CID 4678187
2-amino-6-hexyl-7-hydroxy-4-(4-methoxyphenyl)-4H-chromene-3-carbonitrile
CID 169224147
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile (CID 3845004) is 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)c(/C=N/c3ccc(Br)cc3)cc2C1c1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is UGFYPCHXFAYJPI-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H15Br2N3O2/c24-15-3-1-13(2-4-15)22-18-9-14(12-28-17-7-5-16(25)6-8-17)20(29)10-21(18)30-23(27)19(22)11-26/h1-10,12,22,29H,27H2/b28-12+.
What are the key properties of 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 525.20 g/mol, XLogP of 5.89, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 3845004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).