2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile

C11H14N4O3 — CID 64539801

IUPAC2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
SMILESCC(O)C(N)CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O3/c1-7(16)10(13)6-14-11-3-2-9(15(17)18)4-8(11)5-12/h2-4,7,10,14,16H,6,13H2,1H3
InChIKeyGHOQJRKJVQICQP-UHFFFAOYSA-N
MW250.26 g/mol
LogP0.59
Rot. Bonds5

About 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile

2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile (PubChem CID 64539801) has the molecular formula C11H14N4O3 and a molecular weight of 250.26 g/mol. Its IUPAC name is 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
PubChem CID64539801
Molecular FormulaC11H14N4O3
Molecular Weight250.26 g/mol
Exact Mass250.11
IUPAC Name2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile
SMILESCC(O)C(N)CNc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H14N4O3/c1-7(16)10(13)6-14-11-3-2-9(15(17)18)4-8(11)5-12/h2-4,7,10,14,16H,6,13H2,1H3
InChIKeyGHOQJRKJVQICQP-UHFFFAOYSA-N
XLogP0.59
TPSA125.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 50.59
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

2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
4-(2-cyano-4-nitroanilino)-3-methoxybutanoic acid
CID 103153739
3-[(2-amino-3-hydroxybutyl)amino]-N-methyl-4-nitrobenzamide
CID 82989015
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)-3-methylpentanamide
CID 61174424
N-(2-amino-3-hydroxybutyl)-2-fluoro-5-nitrobenzenesulfonamide
CID 64539787
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406
3-[(2-amino-3-hydroxybutyl)amino]-N,N-dimethyl-4-nitrobenzamide
CID 82990915
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
2-(2-chloroprop-2-enylamino)-5-nitrobenzonitrile
CID 115637263

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile (CID 64539801) is 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile is CC(O)C(N)CNc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile?
The InChIKey is GHOQJRKJVQICQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3/c1-7(16)10(13)6-14-11-3-2-9(15(17)18)4-8(11)5-12/h2-4,7,10,14,16H,6,13H2,1H3.
What are the key properties of 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile?
2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile has a molecular weight of 250.26 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3-hydroxybutyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 64539801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).