(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile

C10H8N4O — CID 94046378

IUPAC(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C[C@@H](CN=[N+]=[N-])O2
InChIInChI=1S/C10H8N4O/c11-5-7-1-2-10-8(3-7)4-9(15-10)6-13-14-12/h1-3,9H,4,6H2/t9-/m0/s1
InChIKeyZLXOSESSTLKMFL-VIFPVBQESA-N
MW200.20 g/mol
LogP2.17
Rot. Bonds2

About (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile

(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile (PubChem CID 94046378) has the molecular formula C10H8N4O and a molecular weight of 200.20 g/mol. Its IUPAC name is (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
PubChem CID94046378
Molecular FormulaC10H8N4O
Molecular Weight200.20 g/mol
Exact Mass200.07
IUPAC Name(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile
SMILESN#Cc1ccc2c(c1)C[C@@H](CN=[N+]=[N-])O2
InChIInChI=1S/C10H8N4O/c11-5-7-1-2-10-8(3-7)4-9(15-10)6-13-14-12/h1-3,9H,4,6H2/t9-/m0/s1
InChIKeyZLXOSESSTLKMFL-VIFPVBQESA-N
XLogP2.17
TPSA81.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 66362547
2-(azidomethyl)-2,3,5,6,7,8-hexahydrobenzo[f][1]benzofuran
CID 90748480
2-[(4-benzyltriazol-1-yl)methyl]-2,3-dihydro-1-benzofuran-5-carbonitrile
CID 44818953
2-(azidomethyl)-2,6-dihydro-1H-furo[3,2-f]quinolin-7-one
CID 23369706
4-(2,3-dihydro-1-benzofuran-2-ylmethylamino)-3-fluorobenzonitrile
CID 61003812
[2-(azidomethyl)-2,3-dihydro-1-benzofuran-7-yl]boronic acid
CID 86236191
(3S)-3-(ethylamino)-3,4-dihydro-2H-chromene-6-carbonitrile
CID 69367504
3-phenyl-3,4-dihydro-2H-chromene-6-carbonitrile
CID 500476
(2R)-2-(methoxymethyl)-5-methyl-2,3-dihydro-1-benzofuran
CID 58740913
2,2-dimethyl-3-(2,2,3-trimethylbutoxy)-3,4-dihydrochromene-6-carbonitrile
CID 156753987
4-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]benzonitrile
CID 66364156
4-methyl-1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]cyclohexane-1-carbonitrile
CID 66392942

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
The IUPAC name of (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile (CID 94046378) is (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile.
What is the SMILES notation for (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
The canonical SMILES for (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile is N#Cc1ccc2c(c1)C[C@@H](CN=[N+]=[N-])O2.
What is the InChIKey of (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
The InChIKey is ZLXOSESSTLKMFL-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8N4O/c11-5-7-1-2-10-8(3-7)4-9(15-10)6-13-14-12/h1-3,9H,4,6H2/t9-/m0/s1.
What are the key properties of (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile?
(2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile has a molecular weight of 200.20 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azidomethyl)-2,3-dihydro-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 94046378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).