3-(hex-5-ynylamino)-4-nitrobenzonitrile

C13H13N3O2 — CID 113462827

IUPAC3-(hex-5-ynylamino)-4-nitrobenzonitrile
SMILESC#CCCCCNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-2-3-4-5-8-15-12-9-11(10-14)6-7-13(12)16(17)18/h1,6-7,9,15H,3-5,8H2
InChIKeyPWTMSWCHEKWDPH-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.68
Rot. Bonds6

About 3-(hex-5-ynylamino)-4-nitrobenzonitrile

3-(hex-5-ynylamino)-4-nitrobenzonitrile (PubChem CID 113462827) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 3-(hex-5-ynylamino)-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-(hex-5-ynylamino)-4-nitrobenzonitrile
PubChem CID113462827
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name3-(hex-5-ynylamino)-4-nitrobenzonitrile
SMILESC#CCCCCNc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H13N3O2/c1-2-3-4-5-8-15-12-9-11(10-14)6-7-13(12)16(17)18/h1,6-7,9,15H,3-5,8H2
InChIKeyPWTMSWCHEKWDPH-UHFFFAOYSA-N
XLogP2.68
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-hex-5-ynyl-2-nitroaniline
CID 103780127
5-(5-cyano-2-nitroanilino)pentanamide
CID 106239115
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-(5-cyano-2-nitroanilino)butanoic acid
CID 113444348
4-(5-cyano-2-nitroanilino)butanamide
CID 104713484
3-(2-methylsulfinylethylamino)-4-nitrobenzonitrile
CID 113462765
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
3-nitro-4-(prop-2-ynylamino)benzonitrile
CID 60651583

Frequently Asked Questions

What is the IUPAC name of 3-(hex-5-ynylamino)-4-nitrobenzonitrile?
The IUPAC name of 3-(hex-5-ynylamino)-4-nitrobenzonitrile (CID 113462827) is 3-(hex-5-ynylamino)-4-nitrobenzonitrile.
What is the SMILES notation for 3-(hex-5-ynylamino)-4-nitrobenzonitrile?
The canonical SMILES for 3-(hex-5-ynylamino)-4-nitrobenzonitrile is C#CCCCCNc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(hex-5-ynylamino)-4-nitrobenzonitrile?
The InChIKey is PWTMSWCHEKWDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-2-3-4-5-8-15-12-9-11(10-14)6-7-13(12)16(17)18/h1,6-7,9,15H,3-5,8H2.
What are the key properties of 3-(hex-5-ynylamino)-4-nitrobenzonitrile?
3-(hex-5-ynylamino)-4-nitrobenzonitrile has a molecular weight of 243.27 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hex-5-ynylamino)-4-nitrobenzonitrile is sourced from PubChem (CID 113462827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).