(4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile

C10H10N2O — CID 130713754

IUPAC(4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESN#Cc1cccc2c1[C@H](N)COC2
InChIInChI=1S/C10H10N2O/c11-4-7-2-1-3-8-5-13-6-9(12)10(7)8/h1-3,9H,5-6,12H2/t9-/m1/s1
InChIKeyIUQVGQAQXJOWRN-SECBINFHSA-N
MW174.20 g/mol
LogP1.09
Rot. Bonds

About (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile

(4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile (PubChem CID 130713754) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile.

Molecular Properties

Compound Name(4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile
PubChem CID130713754
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name(4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile
SMILESN#Cc1cccc2c1[C@H](N)COC2
InChIInChI=1S/C10H10N2O/c11-4-7-2-1-3-8-5-13-6-9(12)10(7)8/h1-3,9H,5-6,12H2/t9-/m1/s1
InChIKeyIUQVGQAQXJOWRN-SECBINFHSA-N
XLogP1.09
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile?
The IUPAC name of (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile (CID 130713754) is (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile.
What is the SMILES notation for (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile?
The canonical SMILES for (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile is N#Cc1cccc2c1[C@H](N)COC2.
What is the InChIKey of (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile?
The InChIKey is IUQVGQAQXJOWRN-SECBINFHSA-N. The full InChI is InChI=1S/C10H10N2O/c11-4-7-2-1-3-8-5-13-6-9(12)10(7)8/h1-3,9H,5-6,12H2/t9-/m1/s1.
What are the key properties of (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile?
(4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile has a molecular weight of 174.20 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-3,4-dihydro-1H-isochromene-5-carbonitrile is sourced from PubChem (CID 130713754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).