3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile

C14H19N3O2 — CID 78966756

IUPAC3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10(14(2,3)4)9-16-12-6-5-11(8-15)7-13(12)17(18)19/h5-7,10,16H,9H2,1-4H3
InChIKeyOEMJHMOHVLMKJJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.56
Rot. Bonds4

About 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile

3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile (PubChem CID 78966756) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile.

Molecular Properties

Compound Name3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
PubChem CID78966756
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
SMILESCC(CNc1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10(14(2,3)4)9-16-12-6-5-11(8-15)7-13(12)17(18)19/h5-7,10,16H,9H2,1-4H3
InChIKeyOEMJHMOHVLMKJJ-UHFFFAOYSA-N
XLogP3.56
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitrobenzonitrile
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4-(4-cyano-2-nitroanilino)-2-methylbutanoic acid
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4-(2-methylpentan-3-ylamino)-3-nitrobenzonitrile
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4-(3-ethylpentan-2-ylamino)-3-nitrobenzonitrile
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3-nitro-4-(2,2,3,3-tetrafluoropropylamino)benzonitrile
CID 106293770
4-[(2-methyl-2-methylsulfonylpropyl)amino]-3-nitrobenzonitrile
CID 79563371
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944
4-(ethylamino)-3-nitrobenzonitrile;formic acid
CID 143924089
4-[[(2S)-3-imidazol-1-yl-2-methylpropyl]amino]-3-nitrobenzonitrile
CID 124506096
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-[[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-3-nitrobenzonitrile
CID 16960046

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile?
The IUPAC name of 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile (CID 78966756) is 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile.
What is the SMILES notation for 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile?
The canonical SMILES for 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile is CC(CNc1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile?
The InChIKey is OEMJHMOHVLMKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(14(2,3)4)9-16-12-6-5-11(8-15)7-13(12)17(18)19/h5-7,10,16H,9H2,1-4H3.
What are the key properties of 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile?
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile has a molecular weight of 261.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile is sourced from PubChem (CID 78966756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).