(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile

C17H16N2O — CID 124891273

IUPAC(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile
SMILESCC(C)[C@@H]1C(C#N)=C(N)Oc2c1ccc1ccccc21
InChIInChI=1S/C17H16N2O/c1-10(2)15-13-8-7-11-5-3-4-6-12(11)16(13)20-17(19)14(15)9-18/h3-8,10,15H,19H2,1-2H3/t15-/m0/s1
InChIKeyNKPZZVDGWCCWHP-HNNXBMFYSA-N
MW264.33 g/mol
LogP3.67
Rot. Bonds1

About (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile

(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 124891273) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile
PubChem CID124891273
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile
SMILESCC(C)[C@@H]1C(C#N)=C(N)Oc2c1ccc1ccccc21
InChIInChI=1S/C17H16N2O/c1-10(2)15-13-8-7-11-5-3-4-6-12(11)16(13)20-17(19)14(15)9-18/h3-8,10,15H,19H2,1-2H3/t15-/m0/s1
InChIKeyNKPZZVDGWCCWHP-HNNXBMFYSA-N
XLogP3.67
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-3-amino-1-propan-2-yl-1H-benzo[f]chromene-2-carbonitrile
CID 124672186
13-propan-2-yl-2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 102516604
(4R)-2-amino-4-(2-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2303203
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-amino-4-(2-ethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 2840046
(4R)-2-amino-4-(2,3-dimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1378092
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
2-amino-4-(2,3-dihydro-1-benzofuran-6-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 90665319
(1S)-3-amino-1-naphthalen-1-yl-1H-benzo[f]chromene-2-carbonitrile
CID 689158
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
2-amino-4-(5-methyl-2-phenyl-1H-indol-3-yl)-4H-benzo[h]chromene-3-carbonitrile
CID 135391950

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile (CID 124891273) is (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile is CC(C)[C@@H]1C(C#N)=C(N)Oc2c1ccc1ccccc21.
What is the InChIKey of (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is NKPZZVDGWCCWHP-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-10(2)15-13-8-7-11-5-3-4-6-12(11)16(13)20-17(19)14(15)9-18/h3-8,10,15H,19H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile?
(4S)-2-amino-4-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 264.33 g/mol, XLogP of 3.67, 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-propan-2-yl-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 124891273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).