2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile

C13H17N3O3 — CID 60565262

IUPAC2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
SMILESCC(C)CC(CO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O3/c1-9(2)5-11(8-17)15-13-4-3-12(16(18)19)6-10(13)7-14/h3-4,6,9,11,15,17H,5,8H2,1-2H3
InChIKeyFBOBITRXCAAXEU-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.29
Rot. Bonds6

About 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile

2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile (PubChem CID 60565262) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
PubChem CID60565262
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
SMILESCC(C)CC(CO)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H17N3O3/c1-9(2)5-11(8-17)15-13-4-3-12(16(18)19)6-10(13)7-14/h3-4,6,9,11,15,17H,5,8H2,1-2H3
InChIKeyFBOBITRXCAAXEU-UHFFFAOYSA-N
XLogP2.29
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
2-[2-(difluoromethyl)-4-nitroanilino]-4-methylpentan-1-ol
CID 63735960
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]amino]-5-nitrobenzonitrile
CID 95981821
2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 66093079
2-N-(2-iodo-4-nitrophenyl)-4-methylpentane-1,2-diamine
CID 66093296
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450

Frequently Asked Questions

What is the IUPAC name of 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile (CID 60565262) is 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile is CC(C)CC(CO)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile?
The InChIKey is FBOBITRXCAAXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(2)5-11(8-17)15-13-4-3-12(16(18)19)6-10(13)7-14/h3-4,6,9,11,15,17H,5,8H2,1-2H3.
What are the key properties of 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile?
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 60565262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).