3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile

C11H11N5O5 — CID 171880630

IUPAC3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CCN=[N+]=[N-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O5/c12-5-6-3-7(10(18)8(4-6)16(20)21)11(19)9(17)1-2-14-15-13/h3-4,9,11,17-19H,1-2H2
InChIKeyCPLNQFQCMYNVNW-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.27
Rot. Bonds6

About 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile

3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile (PubChem CID 171880630) has the molecular formula C11H11N5O5 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
PubChem CID171880630
Molecular FormulaC11H11N5O5
Molecular Weight293.24 g/mol
Exact Mass293.08
IUPAC Name3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
SMILESN#Cc1cc(C(O)C(O)CCN=[N+]=[N-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H11N5O5/c12-5-6-3-7(10(18)8(4-6)16(20)21)11(19)9(17)1-2-14-15-13/h3-4,9,11,17-19H,1-2H2
InChIKeyCPLNQFQCMYNVNW-UHFFFAOYSA-N
XLogP1.27
TPSA176.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-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

3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
4-azido-1-(5-chloro-2-nitrophenyl)butane-1,2-diol
CID 171879907
4-(4-azido-1,2-dihydroxybutyl)-3-nitrobenzaldehyde
CID 171880176
3-[(1R)-1-aminopropyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259133
4-azido-1-(4-methylsulfonyl-2-nitrophenyl)butane-1,2-diol
CID 171880422
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
CID 171881893
1-(2-amino-5-methoxy-3-nitrophenyl)-4-azidobutane-1,2-diol
CID 171880368
4-azido-1-(4-chloro-3-nitrophenyl)butane-1,2-diol
CID 171879912
3-[(1S)-1-aminopent-4-enyl]-4-hydroxy-5-nitrobenzonitrile
CID 171255839
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502
4-azido-1-[4-(methylamino)-3-nitrophenyl]butane-1,2-diol
CID 171880103
3-[(1R)-1-amino-3-methylbut-3-enyl]-4-hydroxy-5-nitrobenzonitrile;hydrochloride
CID 171259188

Frequently Asked Questions

What is the IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile?
The IUPAC name of 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile (CID 171880630) is 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile.
What is the SMILES notation for 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile?
The canonical SMILES for 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile is N#Cc1cc(C(O)C(O)CCN=[N+]=[N-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile?
The InChIKey is CPLNQFQCMYNVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O5/c12-5-6-3-7(10(18)8(4-6)16(20)21)11(19)9(17)1-2-14-15-13/h3-4,9,11,17-19H,1-2H2.
What are the key properties of 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile?
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile has a molecular weight of 293.24 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile is sourced from PubChem (CID 171880630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).