4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile

C11H13N3O3 — CID 39771878

IUPAC4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
SMILESCC[C@H](CO)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-2-9(7-15)13-10-4-3-8(6-12)5-11(10)14(16)17/h3-5,9,13,15H,2,7H2,1H3/t9-/m1/s1
InChIKeySEKKTCKZXYEKLR-SECBINFHSA-N
MW235.24 g/mol
LogP1.65
Rot. Bonds5

About 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile

4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile (PubChem CID 39771878) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
PubChem CID39771878
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile
SMILESCC[C@H](CO)Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O3/c1-2-9(7-15)13-10-4-3-8(6-12)5-11(10)14(16)17/h3-5,9,13,15H,2,7H2,1H3/t9-/m1/s1
InChIKeySEKKTCKZXYEKLR-SECBINFHSA-N
XLogP1.65
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.65
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

3-(1-hydroxybutan-2-ylamino)-4-nitrobenzonitrile
CID 104713455
4-(1-methylsulfanylbutan-2-ylamino)-3-nitrobenzonitrile
CID 115899310
2-(4-cyano-2-nitroanilino)butyl acetate
CID 18509733
[(2R)-2-(4-cyano-2-nitroanilino)butyl] acetate
CID 70015782
4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
CID 47392278
4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
CID 55260770
3-nitro-4-(octan-4-ylamino)benzonitrile
CID 106026522
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
1-[4-(1-hydroxybutan-2-ylamino)-3-nitrophenyl]ethanone
CID 47100912
4-(hex-1-yn-3-ylamino)-3-nitrobenzonitrile
CID 114161462
N-ethyl-4-(1-hydroxybutan-2-ylamino)-3-nitrobenzamide
CID 82989906
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile (CID 39771878) is 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile is CC[C@H](CO)Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile?
The InChIKey is SEKKTCKZXYEKLR-SECBINFHSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-2-9(7-15)13-10-4-3-8(6-12)5-11(10)14(16)17/h3-5,9,13,15H,2,7H2,1H3/t9-/m1/s1.
What are the key properties of 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile?
4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile has a molecular weight of 235.24 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-1-hydroxybutan-2-yl]amino]-3-nitrobenzonitrile is sourced from PubChem (CID 39771878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).