2-(3-aminobutan-2-yl)-5-nitrobenzonitrile

C11H13N3O2 — CID 115501705

IUPAC2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
SMILESCC(N)C(C)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N3O2/c1-7(8(2)13)11-4-3-10(14(15)16)5-9(11)6-12/h3-5,7-8H,13H2,1-2H3
InChIKeyIZNVLQNYLCZJPD-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.92
Rot. Bonds3

About 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile

2-(3-aminobutan-2-yl)-5-nitrobenzonitrile (PubChem CID 115501705) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
PubChem CID115501705
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-(3-aminobutan-2-yl)-5-nitrobenzonitrile
SMILESCC(N)C(C)c1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H13N3O2/c1-7(8(2)13)11-4-3-10(14(15)16)5-9(11)6-12/h3-5,7-8H,13H2,1-2H3
InChIKeyIZNVLQNYLCZJPD-UHFFFAOYSA-N
XLogP1.92
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.92
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-(2-hydroxypentan-3-yl)-5-nitrobenzonitrile
CID 115501745
(1S)-1-(2,4-dinitrophenyl)ethanamine
CID 54102317
2-(2-cyano-1,2-dihydroxyethyl)-5-nitrobenzonitrile
CID 171870872
2-cyano-4-nitrophenolate
CID 15373227
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
2-[(1S,2R)-1,2-dibromo-2-phenylethyl]-5-nitrobenzonitrile
CID 7159064
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
2-[(1S)-1-aminoethyl]-4-nitrophenol;hydrochloride
CID 171217252
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
CID 64539801
2-ethylsulfanyl-5-nitrobenzonitrile
CID 57448181
3-(4-iodo-2-nitrophenyl)butan-2-amine
CID 66080762
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile (CID 115501705) is 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile is CC(N)C(C)c1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile?
The InChIKey is IZNVLQNYLCZJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-7(8(2)13)11-4-3-10(14(15)16)5-9(11)6-12/h3-5,7-8H,13H2,1-2H3.
What are the key properties of 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile?
2-(3-aminobutan-2-yl)-5-nitrobenzonitrile has a molecular weight of 219.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminobutan-2-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 115501705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).