(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile

C16H13N3O2 — CID 102576559

IUPAC(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile
SMILESN#C[C@@H]1CN(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O2/c17-10-13-11-18(14-4-2-1-3-5-14)16(13)12-6-8-15(9-7-12)19(20)21/h1-9,13,16H,11H2/t13-,16+/m1/s1
InChIKeyUZOVLBWDZHDDSS-CJNGLKHVSA-N
MW279.30 g/mol
LogP3.30
Rot. Bonds3

About (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile

(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile (PubChem CID 102576559) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile.

Molecular Properties

Compound Name(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile
PubChem CID102576559
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile
SMILESN#C[C@@H]1CN(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H13N3O2/c17-10-13-11-18(14-4-2-1-3-5-14)16(13)12-6-8-15(9-7-12)19(20)21/h1-9,13,16H,11H2/t13-,16+/m1/s1
InChIKeyUZOVLBWDZHDDSS-CJNGLKHVSA-N
XLogP3.30
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-bis(4-nitrophenyl)-2,5-diphenylpiperazine
CID 101127745
2-naphthalen-2-yl-1-(4-nitrophenyl)aziridine
CID 24756097
6-(4-nitrophenyl)-2,4-diphenyl-1,2,4,5-tetrazinan-3-one
CID 10384845
1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
(3-methyl-4-phenylpiperazin-1-yl)-(4-nitrophenyl)methanone
CID 156633610
6-(4-nitrophenyl)-3-phenyl-1,3,5-triazabicyclo[3.1.0]hexane-2,4-dione
CID 13197683
2-(4-nitrophenyl)-1,3-benzodioxole
CID 53305093
(3S,4S)-2,5-bis(4-nitrophenyl)-3,4-diphenyl-1-sulfanylidene-1,2,5-thiadiazolidine
CID 101438201
2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole-3-carbonitrile
CID 3129449
(2R)-1-(4-nitrophenyl)sulfonyl-2-phenylaziridine
CID 11150856
1-benzyl-2-(4-nitrophenyl)aziridine
CID 11368817
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile?
The IUPAC name of (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile (CID 102576559) is (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile.
What is the SMILES notation for (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile?
The canonical SMILES for (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile is N#C[C@@H]1CN(c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile?
The InChIKey is UZOVLBWDZHDDSS-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H13N3O2/c17-10-13-11-18(14-4-2-1-3-5-14)16(13)12-6-8-15(9-7-12)19(20)21/h1-9,13,16H,11H2/t13-,16+/m1/s1.
What are the key properties of (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile?
(2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile has a molecular weight of 279.30 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-nitrophenyl)-1-phenylazetidine-3-carbonitrile is sourced from PubChem (CID 102576559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).