2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile

C16H13BrN2O2 — CID 2838990

IUPAC2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c17-10-6-4-9(5-7-10)14-11(8-18)16(19)21-13-3-1-2-12(20)15(13)14/h4-7,14H,1-3,19H2
InChIKeyLUYUTFJVRYGXHU-UHFFFAOYSA-N
MW345.20 g/mol
LogP3.26
Rot. Bonds1

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

2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (PubChem CID 2838990) has the molecular formula C16H13BrN2O2 and a molecular weight of 345.20 g/mol. Its IUPAC name is 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
PubChem CID2838990
Molecular FormulaC16H13BrN2O2
Molecular Weight345.20 g/mol
Exact Mass344.02
IUPAC Name2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(Br)cc1
InChIInChI=1S/C16H13BrN2O2/c17-10-6-4-9(5-7-10)14-11(8-18)16(19)21-13-3-1-2-12(20)15(13)14/h4-7,14H,1-3,19H2
InChIKeyLUYUTFJVRYGXHU-UHFFFAOYSA-N
XLogP3.26
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R)-2-amino-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 696021
N-[4-[(4S)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]phenyl]acetamide
CID 786218
(4R)-2-amino-4-(4-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 672996
methyl 4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)benzoate
CID 2908040
methyl 4-[(4R)-2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl]benzoate
CID 672977
(4R)-2-amino-4-(4-butoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 7013357
2-amino-4-(3-cyanophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 141492841
(4S)-2-amino-4-(5-bromo-1H-indol-3-yl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 25273733
(4R)-2-amino-5-oxo-4-(4-phenylmethoxyphenyl)-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1041798
(4R)-2-amino-4-(3-bromo-4-prop-2-ynoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126153284
(4S)-2-amino-4-(3,4-diethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1002366
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile (CID 2838990) is 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(Br)cc1.
What is the InChIKey of 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
The InChIKey is LUYUTFJVRYGXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O2/c17-10-6-4-9(5-7-10)14-11(8-18)16(19)21-13-3-1-2-12(20)15(13)14/h4-7,14H,1-3,19H2.
What are the key properties of 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile?
2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile has a molecular weight of 345.20 g/mol, XLogP of 3.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile is sourced from PubChem (CID 2838990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).