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

C14H19N3O2 — CID 104718022

IUPAC2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
SMILESCC(CNc1cccc(C#N)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10(14(2,3)4)9-16-12-7-5-6-11(8-15)13(12)17(18)19/h5-7,10,16H,9H2,1-4H3
InChIKeyBRJDBIRSQSSNDN-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.56
Rot. Bonds4

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

2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile (PubChem CID 104718022) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
PubChem CID104718022
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
SMILESCC(CNc1cccc(C#N)c1[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C14H19N3O2/c1-10(14(2,3)4)9-16-12-7-5-6-11(8-15)13(12)17(18)19/h5-7,10,16H,9H2,1-4H3
InChIKeyBRJDBIRSQSSNDN-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

3-(3-cyano-2-nitroanilino)-2-methylpropanoic acid
CID 104717341
3-[(2-hydroxy-4-methylpentyl)amino]-2-nitrobenzonitrile
CID 107153419
3-(2-methylsulfanylethylamino)-2-nitrobenzonitrile
CID 104717896
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659
3-[(4-ethylphenyl)methylamino]-2-nitrobenzonitrile
CID 106900130
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 104717935
3-[[1-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
3-nitro-4-(2,3,3-trimethylbutylamino)benzonitrile
CID 78966756
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
2-(3-cyano-2-nitroanilino)-N,N-dimethylacetamide
CID 113444929
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947

Frequently Asked Questions

What is the IUPAC name of 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile?
The IUPAC name of 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile (CID 104718022) is 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile.
What is the SMILES notation for 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile?
The canonical SMILES for 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile is CC(CNc1cccc(C#N)c1[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile?
The InChIKey is BRJDBIRSQSSNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(14(2,3)4)9-16-12-7-5-6-11(8-15)13(12)17(18)19/h5-7,10,16H,9H2,1-4H3.
What are the key properties of 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile?
2-nitro-3-(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 2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile is sourced from PubChem (CID 104718022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).