(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

C16H15ClN2O — CID 903650

IUPAC(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O/c17-13-7-3-1-5-10(13)15-11-6-2-4-8-14(11)20-16(19)12(15)9-18/h1,3,5,7,15H,2,4,6,8,19H2/t15-/m0/s1
InChIKeyNCMSMZHHNBHWAO-HNNXBMFYSA-N
MW286.76 g/mol
LogP3.98
Rot. Bonds1

About (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile

(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (PubChem CID 903650) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
PubChem CID903650
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(CCCC2)[C@@H]1c1ccccc1Cl
InChIInChI=1S/C16H15ClN2O/c17-13-7-3-1-5-10(13)15-11-6-2-4-8-14(11)20-16(19)12(15)9-18/h1,3,5,7,15H,2,4,6,8,19H2/t15-/m0/s1
InChIKeyNCMSMZHHNBHWAO-HNNXBMFYSA-N
XLogP3.98
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
(4R)-2-amino-4-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 762846
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
2-amino-4-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 3441737
(4S)-2-amino-4-(3-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile
CID 792484
(4R)-2,7-diamino-4-(2-chlorophenyl)-4H-chromene-3-carbonitrile
CID 749460
6-amino-8-(2-chlorophenyl)-2,4-dioxo-1,8-dihydropyrano[3,2-d]pyrimidine-7-carbonitrile
CID 4542579
(4S)-2-amino-4-(2-chlorophenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611974
2-amino-4-(2-chlorophenyl)-6-thiophen-2-yl-4H-pyran-3,5-dicarbonitrile
CID 3489090
7-amino-5-(2-chlorophenyl)-4-oxo-2-sulfanylidene-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 3400766
(1R)-3-amino-1-(2-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 675919
(5S)-7-amino-5-(2-chlorophenyl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carbonitrile
CID 827631

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile (CID 903650) is (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile is N#CC1=C(N)OC2=C(CCCC2)[C@@H]1c1ccccc1Cl.
What is the InChIKey of (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
The InChIKey is NCMSMZHHNBHWAO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-13-7-3-1-5-10(13)15-11-6-2-4-8-14(11)20-16(19)12(15)9-18/h1,3,5,7,15H,2,4,6,8,19H2/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile?
(4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.98, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-amino-4-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile is sourced from PubChem (CID 903650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).