(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile

C12H14N2O — CID 69367504

IUPAC(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCN[C@@H]1COc2ccc(C#N)cc2C1
InChIInChI=1S/C12H14N2O/c1-2-14-11-6-10-5-9(7-13)3-4-12(10)15-8-11/h3-5,11,14H,2,6,8H2,1H3/t11-/m0/s1
InChIKeyBILGDCZDGOGKLC-NSHDSACASA-N
MW202.26 g/mol
LogP1.47
Rot. Bonds2

About (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile

(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile (PubChem CID 69367504) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile
PubChem CID69367504
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile
SMILESCCN[C@@H]1COc2ccc(C#N)cc2C1
InChIInChI=1S/C12H14N2O/c1-2-14-11-6-10-5-9(7-13)3-4-12(10)15-8-11/h3-5,11,14H,2,6,8H2,1H3/t11-/m0/s1
InChIKeyBILGDCZDGOGKLC-NSHDSACASA-N
XLogP1.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile?
The IUPAC name of (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile (CID 69367504) is (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile.
What is the SMILES notation for (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile?
The canonical SMILES for (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile is CCN[C@@H]1COc2ccc(C#N)cc2C1.
What is the InChIKey of (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile?
The InChIKey is BILGDCZDGOGKLC-NSHDSACASA-N. The full InChI is InChI=1S/C12H14N2O/c1-2-14-11-6-10-5-9(7-13)3-4-12(10)15-8-11/h3-5,11,14H,2,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile?
(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile has a molecular weight of 202.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile is sourced from PubChem (CID 69367504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).