(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene

C16H14ClN3O — CID 86609101

IUPAC(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
SMILES[N-]=[N+]=NC[C@H]1CCc2cccc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C16H14ClN3O/c17-15-7-2-1-5-13(15)14-6-3-4-11-8-9-12(10-19-20-18)21-16(11)14/h1-7,12H,8-10H2/t12-/m1/s1
InChIKeyILMIITRQAKWDPO-GFCCVEGCSA-N
MW299.76 g/mol
LogP5.01
Rot. Bonds3

About (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene

(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene (PubChem CID 86609101) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
PubChem CID86609101
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
SMILES[N-]=[N+]=NC[C@H]1CCc2cccc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C16H14ClN3O/c17-15-7-2-1-5-13(15)14-6-3-4-11-8-9-12(10-19-20-18)21-16(11)14/h1-7,12H,8-10H2/t12-/m1/s1
InChIKeyILMIITRQAKWDPO-GFCCVEGCSA-N
XLogP5.01
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.76
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
CID 86609129
(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 86609116
(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638908
2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine
CID 86638889
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
[(2R)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964054
2-(azidomethyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 86599211
[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride
CID 69117417
2-[(2S)-8-(2,5-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]ethanamine
CID 69117252
[(2S)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-chromen-2-yl]methanamine;hydrochloride
CID 69117647
2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638885

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene?
The IUPAC name of (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene (CID 86609101) is (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene.
What is the SMILES notation for (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene?
The canonical SMILES for (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene is [N-]=[N+]=NC[C@H]1CCc2cccc(-c3ccccc3Cl)c2O1.
What is the InChIKey of (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene?
The InChIKey is ILMIITRQAKWDPO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-15-7-2-1-5-13(15)14-6-3-4-11-8-9-12(10-19-20-18)21-16(11)14/h1-7,12H,8-10H2/t12-/m1/s1.
What are the key properties of (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene?
(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene has a molecular weight of 299.76 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene is sourced from PubChem (CID 86609101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).