5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile

C12H15N3O2 — CID 29040916

IUPAC5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
SMILESCCC[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O2/c1-3-4-9(2)14-12-6-5-11(15(16)17)7-10(12)8-13/h5-7,9,14H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyGRSDCHAMJZLHBN-SECBINFHSA-N
MW233.27 g/mol
LogP3.07
Rot. Bonds5

About 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile

5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile (PubChem CID 29040916) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
PubChem CID29040916
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
SMILESCCC[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C12H15N3O2/c1-3-4-9(2)14-12-6-5-11(15(16)17)7-10(12)8-13/h5-7,9,14H,3-4H2,1-2H3/t9-/m1/s1
InChIKeyGRSDCHAMJZLHBN-SECBINFHSA-N
XLogP3.07
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 53.07
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-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
CID 133436097
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
CID 133307142
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
N-[(2R)-butan-2-yl]-2-but-1-ynyl-4-nitroaniline
CID 129363747

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile?
The IUPAC name of 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile (CID 29040916) is 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile is CCC[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile?
The InChIKey is GRSDCHAMJZLHBN-SECBINFHSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-4-9(2)14-12-6-5-11(15(16)17)7-10(12)8-13/h5-7,9,14H,3-4H2,1-2H3/t9-/m1/s1.
What are the key properties of 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile?
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile has a molecular weight of 233.27 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile is sourced from PubChem (CID 29040916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).