4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile

C11H13N3O4 — CID 171881893

IUPAC4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c12-4-3-10(15)11(16)8-2-1-7(6-13)5-9(8)14(17)18/h1-2,5,10-11,15-16H,3-4,12H2
InChIKeySRQOQOCDRYFTHM-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.21
Rot. Bonds5

About 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile

4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile (PubChem CID 171881893) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
PubChem CID171881893
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile
SMILESN#Cc1ccc(C(O)C(O)CCN)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O4/c12-4-3-10(15)11(16)8-2-1-7(6-13)5-9(8)14(17)18/h1-2,5,10-11,15-16H,3-4,12H2
InChIKeySRQOQOCDRYFTHM-UHFFFAOYSA-N
XLogP0.21
TPSA133.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.21
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'}

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Related Compounds

benzyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 171856558
tert-butyl N-[3-(4-cyano-2-nitrophenyl)-2,3-dihydroxypropyl]carbamate
CID 170832751
ethyl 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzoate
CID 171882262
4-(difluoromethyl)-3-nitrobenzonitrile
CID 96536478
4-(dichloromethyl)-3-nitrobenzonitrile
CID 14468232
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
3-amino-1-(4-chloro-2-nitrophenyl)propane-1,2-diol
CID 170828464
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592
4-amino-1-(2-hydroxy-5-nitrophenyl)butane-1,2-diol
CID 171881755
3-(4-azido-1,2-dihydroxybutyl)-4-hydroxy-5-nitrobenzonitrile
CID 171880630
3-nitro-4-(1-oxopropan-2-yl)benzonitrile
CID 134639457
4-amino-3-nitrobenzonitrile
CID 595901

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile?
The IUPAC name of 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile (CID 171881893) is 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile is N#Cc1ccc(C(O)C(O)CCN)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile?
The InChIKey is SRQOQOCDRYFTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-4-3-10(15)11(16)8-2-1-7(6-13)5-9(8)14(17)18/h1-2,5,10-11,15-16H,3-4,12H2.
What are the key properties of 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile?
4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile has a molecular weight of 251.24 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-1,2-dihydroxybutyl)-3-nitrobenzonitrile is sourced from PubChem (CID 171881893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).