5-(1-hydroxypropylamino)-2-nitrobenzonitrile

C10H11N3O3 — CID 139747927

IUPAC5-(1-hydroxypropylamino)-2-nitrobenzonitrile
SMILESCCC(O)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H11N3O3/c1-2-10(14)12-8-3-4-9(13(15)16)7(5-8)6-11/h3-5,10,12,14H,2H2,1H3
InChIKeyAYDYNOQAZZHJOV-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.61
Rot. Bonds4

About 5-(1-hydroxypropylamino)-2-nitrobenzonitrile

5-(1-hydroxypropylamino)-2-nitrobenzonitrile (PubChem CID 139747927) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 5-(1-hydroxypropylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(1-hydroxypropylamino)-2-nitrobenzonitrile
PubChem CID139747927
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name5-(1-hydroxypropylamino)-2-nitrobenzonitrile
SMILESCCC(O)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C10H11N3O3/c1-2-10(14)12-8-3-4-9(13(15)16)7(5-8)6-11/h3-5,10,12,14H,2H2,1H3
InChIKeyAYDYNOQAZZHJOV-UHFFFAOYSA-N
XLogP1.61
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
CID 75523727
5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]-2-nitrobenzonitrile
CID 107865834
5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
CID 75523686
2-(3-cyano-4-nitroanilino)-2-ethylbutanoic acid
CID 115499955

Frequently Asked Questions

What is the IUPAC name of 5-(1-hydroxypropylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(1-hydroxypropylamino)-2-nitrobenzonitrile (CID 139747927) is 5-(1-hydroxypropylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(1-hydroxypropylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(1-hydroxypropylamino)-2-nitrobenzonitrile is CCC(O)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(1-hydroxypropylamino)-2-nitrobenzonitrile?
The InChIKey is AYDYNOQAZZHJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-2-10(14)12-8-3-4-9(13(15)16)7(5-8)6-11/h3-5,10,12,14H,2H2,1H3.
What are the key properties of 5-(1-hydroxypropylamino)-2-nitrobenzonitrile?
5-(1-hydroxypropylamino)-2-nitrobenzonitrile has a molecular weight of 221.22 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-hydroxypropylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 139747927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).