2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile

C14H17N3O2 — CID 133436097

IUPAC2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
SMILESC=CCCCC(C)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H17N3O2/c1-3-4-5-6-11(2)16-14-8-7-13(17(18)19)9-12(14)10-15/h3,7-9,11,16H,1,4-6H2,2H3
InChIKeyRSGNTVIYPNYPDJ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.62
Rot. Bonds7

About 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile

2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile (PubChem CID 133436097) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
PubChem CID133436097
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile
SMILESC=CCCCC(C)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C14H17N3O2/c1-3-4-5-6-11(2)16-14-8-7-13(17(18)19)9-12(14)10-15/h3,7-9,11,16H,1,4-6H2,2H3
InChIKeyRSGNTVIYPNYPDJ-UHFFFAOYSA-N
XLogP3.62
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-nitro-2-[[(2R)-pentan-2-yl]amino]benzonitrile
CID 29040916
2-(4-hydroxybutan-2-ylamino)-5-nitrobenzonitrile
CID 78997470
2-(4-cyclopropylbutan-2-ylamino)-5-nitrobenzonitrile
CID 133480483
2-[(1-hydroxy-4-methylpentan-3-yl)amino]-5-nitrobenzonitrile
CID 103696561
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 79246356
2-(1-aminohexan-2-ylamino)-5-nitrobenzonitrile
CID 80704522
2-[1-(3-fluorophenyl)propan-2-ylamino]-5-nitrobenzonitrile
CID 133307142
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
2-iodo-N-(4-methoxybutan-2-yl)-4-nitroaniline
CID 66094726
2-[[(2R)-4-hydroxy-1-methylsulfanylbutan-2-yl]amino]-5-nitrobenzonitrile
CID 95775364

Frequently Asked Questions

What is the IUPAC name of 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile?
The IUPAC name of 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile (CID 133436097) is 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile?
The canonical SMILES for 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile is C=CCCCC(C)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile?
The InChIKey is RSGNTVIYPNYPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-3-4-5-6-11(2)16-14-8-7-13(17(18)19)9-12(14)10-15/h3,7-9,11,16H,1,4-6H2,2H3.
What are the key properties of 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile?
2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hept-6-en-2-ylamino)-5-nitrobenzonitrile is sourced from PubChem (CID 133436097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).