4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile

C11H13N3O4 — CID 171901601

IUPAC4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESCc1cc([N+](=O)[O-])cc(C(O)C(O)CC#N)c1N
InChIInChI=1S/C11H13N3O4/c1-6-4-7(14(17)18)5-8(10(6)13)11(16)9(15)2-3-12/h4-5,9,11,15-16H,2,13H2,1H3
InChIKeyAZQDAXWNGJFTPH-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.79
Rot. Bonds4

About 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile

4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile (PubChem CID 171901601) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
PubChem CID171901601
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
SMILESCc1cc([N+](=O)[O-])cc(C(O)C(O)CC#N)c1N
InChIInChI=1S/C11H13N3O4/c1-6-4-7(14(17)18)5-8(10(6)13)11(16)9(15)2-3-12/h4-5,9,11,15-16H,2,13H2,1H3
InChIKeyAZQDAXWNGJFTPH-UHFFFAOYSA-N
XLogP0.79
TPSA133.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(3-formyl-2-hydroxy-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901884
3,4-dihydroxy-4-(3-methoxy-5-nitrophenyl)butanenitrile
CID 171901672
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 171901640
4-(6-amino-2-chloro-5-nitro-3-pyridinyl)-3,4-dihydroxybutanenitrile
CID 171901686
4-(5-fluoro-2-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901410
4-chloro-1-(2-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894274
1-N,3-dimethyl-5-nitrobenzene-1,2-diamine
CID 175921943
(3R)-3-amino-3-(2-hydroxy-3-methoxy-5-nitrophenyl)propanenitrile
CID 171260699
2-(cyanomethyl)-3-methyl-5-nitrobenzonitrile
CID 171031488
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171901628
4-amino-1-(2-amino-5-nitrophenyl)butane-1,2-diol
CID 171881639
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile (CID 171901601) is 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile is Cc1cc([N+](=O)[O-])cc(C(O)C(O)CC#N)c1N.
What is the InChIKey of 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
The InChIKey is AZQDAXWNGJFTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-6-4-7(14(17)18)5-8(10(6)13)11(16)9(15)2-3-12/h4-5,9,11,15-16H,2,13H2,1H3.
What are the key properties of 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile?
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile has a molecular weight of 251.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).