4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile

C12H15N3O4 — CID 171890856

IUPAC4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
SMILESCNCCC(O)C(O)c1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-14-5-4-11(16)12(17)8-2-3-9(7-13)10(6-8)15(18)19/h2-3,6,11-12,14,16-17H,4-5H2,1H3
InChIKeyDDMWNEUSUWIRJH-UHFFFAOYSA-N
MW265.27 g/mol
LogP0.47
Rot. Bonds6

About 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile

4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile (PubChem CID 171890856) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
PubChem CID171890856
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
SMILESCNCCC(O)C(O)c1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O4/c1-14-5-4-11(16)12(17)8-2-3-9(7-13)10(6-8)15(18)19/h2-3,6,11-12,14,16-17H,4-5H2,1H3
InChIKeyDDMWNEUSUWIRJH-UHFFFAOYSA-N
XLogP0.47
TPSA119.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
benzyl N-[4-(4-cyano-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171889064
5-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitro-1H-pyridin-2-one
CID 171890616
4-(methylamino)-1-(5-methyl-2-nitrophenyl)butane-1,2-diol
CID 171891360
1-[4-[1,2-dihydroxy-4-(methylamino)butyl]-3-nitrophenyl]ethanone
CID 171891152
1-(4-fluoro-2-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890662
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904
tert-butyl N-[4-(4-fluoro-3-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885289
4-(2-hydroxypentylamino)-2-nitrobenzonitrile
CID 113495881
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile?
The IUPAC name of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile (CID 171890856) is 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile.
What is the SMILES notation for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile?
The canonical SMILES for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile is CNCCC(O)C(O)c1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile?
The InChIKey is DDMWNEUSUWIRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-14-5-4-11(16)12(17)8-2-3-9(7-13)10(6-8)15(18)19/h2-3,6,11-12,14,16-17H,4-5H2,1H3.
What are the key properties of 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile?
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile has a molecular weight of 265.27 g/mol, XLogP of 0.47, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile is sourced from PubChem (CID 171890856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).