3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile

C13H17N3O3 — CID 104717935

IUPAC3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
SMILESCOCC(Nc1cccc(C#N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H17N3O3/c1-9(2)12(8-19-3)15-11-6-4-5-10(7-14)13(11)16(17)18/h4-6,9,12,15H,8H2,1-3H3
InChIKeyJGSBBOXYEXUKSF-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.55
Rot. Bonds6

About 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile

3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile (PubChem CID 104717935) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
PubChem CID104717935
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile
SMILESCOCC(Nc1cccc(C#N)c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H17N3O3/c1-9(2)12(8-19-3)15-11-6-4-5-10(7-14)13(11)16(17)18/h4-6,9,12,15H,8H2,1-3H3
InChIKeyJGSBBOXYEXUKSF-UHFFFAOYSA-N
XLogP2.55
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.55
H-Bond Donors ≤ 51
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-(dimethylamino)-3-methylbutan-2-yl]amino]-2-nitrobenzonitrile
CID 104717773
2-nitro-3-(pent-4-en-2-ylamino)benzonitrile
CID 113466659
2-nitro-3-(pent-4-yn-2-ylamino)benzonitrile
CID 113477737
3-(4-methylhexan-2-ylamino)-2-nitrobenzonitrile
CID 104717947
2-nitro-3-(2,3,3-trimethylbutylamino)benzonitrile
CID 104718022
2-(3-cyano-2-nitroanilino)-N-methylpropanamide
CID 113444941
2-(3-cyano-2-nitroanilino)-N-(2-methylpropyl)propanamide
CID 104718038
3-methoxy-2-[(1-methoxy-3-methylbutan-2-yl)amino]benzonitrile
CID 107466948
2-nitro-3-(1-phenylpropylamino)benzonitrile
CID 104717837
3,5-difluoro-N-(1-methoxy-3-methylbutan-2-yl)-2-nitroaniline
CID 115507985
3-(3-cyano-2-nitroanilino)pentanoic acid
CID 104717412
2-(3-cyano-2-nitroanilino)-N-cyclopropylpropanamide
CID 104718036

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile?
The IUPAC name of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile (CID 104717935) is 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile is COCC(Nc1cccc(C#N)c1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile?
The InChIKey is JGSBBOXYEXUKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-9(2)12(8-19-3)15-11-6-4-5-10(7-14)13(11)16(17)18/h4-6,9,12,15H,8H2,1-3H3.
What are the key properties of 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile?
3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methoxy-3-methylbutan-2-yl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 104717935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).