(3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile

C9H7ClN2O — CID 130978923

IUPAC(3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile
SMILESN#Cc1ccc2c(c1Cl)OC[C@H]2N
InChIInChI=1S/C9H7ClN2O/c10-8-5(3-11)1-2-6-7(12)4-13-9(6)8/h1-2,7H,4,12H2/t7-/m1/s1
InChIKeyUDVHKEJNFGNWGA-SSDOTTSWSA-N
MW194.62 g/mol
LogP1.60
Rot. Bonds

About (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile

(3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile (PubChem CID 130978923) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile.

Molecular Properties

Compound Name(3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile
PubChem CID130978923
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name(3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile
SMILESN#Cc1ccc2c(c1Cl)OC[C@H]2N
InChIInChI=1S/C9H7ClN2O/c10-8-5(3-11)1-2-6-7(12)4-13-9(6)8/h1-2,7H,4,12H2/t7-/m1/s1
InChIKeyUDVHKEJNFGNWGA-SSDOTTSWSA-N
XLogP1.60
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile?
The IUPAC name of (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile (CID 130978923) is (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile.
What is the SMILES notation for (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile?
The canonical SMILES for (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile is N#Cc1ccc2c(c1Cl)OC[C@H]2N.
What is the InChIKey of (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile?
The InChIKey is UDVHKEJNFGNWGA-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-8-5(3-11)1-2-6-7(12)4-13-9(6)8/h1-2,7H,4,12H2/t7-/m1/s1.
What are the key properties of (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile?
(3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile has a molecular weight of 194.62 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-chloro-2,3-dihydro-1-benzofuran-6-carbonitrile is sourced from PubChem (CID 130978923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).