2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile

C16H11BrN2O2 — CID 2831075

IUPAC2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O2/c17-10-3-1-2-9(6-10)15-12-5-4-11(20)7-14(12)21-16(19)13(15)8-18/h1-7,15,20H,19H2
InChIKeyVJWKHMRCIPDUDC-UHFFFAOYSA-N
MW343.18 g/mol
LogP3.37
Rot. Bonds1

About 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile

2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile (PubChem CID 2831075) has the molecular formula C16H11BrN2O2 and a molecular weight of 343.18 g/mol. Its IUPAC name is 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
PubChem CID2831075
Molecular FormulaC16H11BrN2O2
Molecular Weight343.18 g/mol
Exact Mass342.00
IUPAC Name2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(Br)c1
InChIInChI=1S/C16H11BrN2O2/c17-10-3-1-2-9(6-10)15-12-5-4-11(20)7-14(12)21-16(19)13(15)8-18/h1-7,15,20H,19H2
InChIKeyVJWKHMRCIPDUDC-UHFFFAOYSA-N
XLogP3.37
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile (CID 2831075) is 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile is N#CC1=C(N)Oc2cc(O)ccc2C1c1cccc(Br)c1.
What is the InChIKey of 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
The InChIKey is VJWKHMRCIPDUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O2/c17-10-3-1-2-9(6-10)15-12-5-4-11(20)7-14(12)21-16(19)13(15)8-18/h1-7,15,20H,19H2.
What are the key properties of 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile?
2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile has a molecular weight of 343.18 g/mol, XLogP of 3.37, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(3-bromophenyl)-7-hydroxy-4H-chromene-3-carbonitrile is sourced from PubChem (CID 2831075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).