5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile

C15H13N3O2 — CID 7922994

IUPAC5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1
InChIInChI=1S/C15H13N3O2/c1-11(12-5-3-2-4-6-12)17-15-8-7-14(18(19)20)9-13(15)10-16/h2-9,11,17H,1H3/t11-/m1/s1
InChIKeyDJONUMZAJCQDKF-LLVKDONJSA-N
MW267.29 g/mol
LogP3.64
Rot. Bonds4

About 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile

5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile (PubChem CID 7922994) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
PubChem CID7922994
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
SMILESC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1
InChIInChI=1S/C15H13N3O2/c1-11(12-5-3-2-4-6-12)17-15-8-7-14(18(19)20)9-13(15)10-16/h2-9,11,17H,1H3/t11-/m1/s1
InChIKeyDJONUMZAJCQDKF-LLVKDONJSA-N
XLogP3.64
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
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

2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
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2-[1-(1-benzofuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 46827980
5-fluoro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 133320611
5-nitro-2-[[(1S)-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)ethyl]amino]benzonitrile
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2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
5-nitro-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 9025974
2-[1-(5-methylthiophen-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43742440
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-5-nitrobenzonitrile
CID 9183904
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-5-nitrobenzonitrile
CID 43432184
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
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2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
The IUPAC name of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile (CID 7922994) is 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile is C[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)c1ccccc1.
What is the InChIKey of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
The InChIKey is DJONUMZAJCQDKF-LLVKDONJSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11(12-5-3-2-4-6-12)17-15-8-7-14(18(19)20)9-13(15)10-16/h2-9,11,17H,1H3/t11-/m1/s1.
What are the key properties of 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile?
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile is sourced from PubChem (CID 7922994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).