4-(2-hydroxypentylamino)-2-nitrobenzonitrile

C12H15N3O3 — CID 113495881

IUPAC4-(2-hydroxypentylamino)-2-nitrobenzonitrile
SMILESCCCC(O)CNc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3/c1-2-3-11(16)8-14-10-5-4-9(7-13)12(6-10)15(17)18/h4-6,11,14,16H,2-3,8H2,1H3
InChIKeyZRWPQJNCCDHPQS-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.04
Rot. Bonds6

About 4-(2-hydroxypentylamino)-2-nitrobenzonitrile

4-(2-hydroxypentylamino)-2-nitrobenzonitrile (PubChem CID 113495881) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(2-hydroxypentylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(2-hydroxypentylamino)-2-nitrobenzonitrile
PubChem CID113495881
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-(2-hydroxypentylamino)-2-nitrobenzonitrile
SMILESCCCC(O)CNc1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O3/c1-2-3-11(16)8-14-10-5-4-9(7-13)12(6-10)15(17)18/h4-6,11,14,16H,2-3,8H2,1H3
InChIKeyZRWPQJNCCDHPQS-UHFFFAOYSA-N
XLogP2.04
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.04
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

4-[(2-hydroxy-4,4-dimethylpentyl)amino]-2-nitrobenzonitrile
CID 107153174
1-(3-methyl-4-nitroanilino)pentan-2-ol
CID 115622923
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
4-(hydroxyamino)-2-nitrobenzonitrile
CID 130500631
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
2-nitro-4-(pent-4-yn-2-ylamino)benzonitrile
CID 113477513
2-nitro-4-(pent-4-ynylamino)benzonitrile
CID 106222296
2-nitro-4-(4,4,4-trifluorobutylamino)benzonitrile
CID 115519692
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxypentylamino)-2-nitrobenzonitrile?
The IUPAC name of 4-(2-hydroxypentylamino)-2-nitrobenzonitrile (CID 113495881) is 4-(2-hydroxypentylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(2-hydroxypentylamino)-2-nitrobenzonitrile?
The canonical SMILES for 4-(2-hydroxypentylamino)-2-nitrobenzonitrile is CCCC(O)CNc1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-hydroxypentylamino)-2-nitrobenzonitrile?
The InChIKey is ZRWPQJNCCDHPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-3-11(16)8-14-10-5-4-9(7-13)12(6-10)15(17)18/h4-6,11,14,16H,2-3,8H2,1H3.
What are the key properties of 4-(2-hydroxypentylamino)-2-nitrobenzonitrile?
4-(2-hydroxypentylamino)-2-nitrobenzonitrile has a molecular weight of 249.27 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxypentylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 113495881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).