5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile

C13H17N3O3 — CID 97309114

IUPAC5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
SMILESC[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C[C@H](C)O
InChIInChI=1S/C13H17N3O3/c1-9(5-10(2)17)8-15-12-3-4-13(16(18)19)11(6-12)7-14/h3-4,6,9-10,15,17H,5,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyDORVVRWWXDTEDQ-ZJUUUORDSA-N
MW263.30 g/mol
LogP2.29
Rot. Bonds6

About 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile

5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile (PubChem CID 97309114) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
PubChem CID97309114
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
SMILESC[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C[C@H](C)O
InChIInChI=1S/C13H17N3O3/c1-9(5-10(2)17)8-15-12-3-4-13(16(18)19)11(6-12)7-14/h3-4,6,9-10,15,17H,5,8H2,1-2H3/t9-,10+/m1/s1
InChIKeyDORVVRWWXDTEDQ-ZJUUUORDSA-N
XLogP2.29
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
5-[(2-ethyl-3-hydroxy-2-methylbutyl)amino]-2-nitrobenzonitrile
CID 75523727
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile (CID 97309114) is 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile is C[C@@H](CNc1ccc([N+](=O)[O-])c(C#N)c1)C[C@H](C)O.
What is the InChIKey of 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile?
The InChIKey is DORVVRWWXDTEDQ-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(5-10(2)17)8-15-12-3-4-13(16(18)19)11(6-12)7-14/h3-4,6,9-10,15,17H,5,8H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile?
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile is sourced from PubChem (CID 97309114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).