6-(2-nitro-4-prop-1-ynylanilino)hexanal

C15H18N2O3 — CID 176786839

IUPAC6-(2-nitro-4-prop-1-ynylanilino)hexanal
SMILESCC#Cc1ccc(NCCCCCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3/c1-2-7-13-8-9-14(15(12-13)17(19)20)16-10-5-3-4-6-11-18/h8-9,11-12,16H,3-6,10H2,1H3
InChIKeyFXVCYHGADFDPGX-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.14
Rot. Bonds8

About 6-(2-nitro-4-prop-1-ynylanilino)hexanal

6-(2-nitro-4-prop-1-ynylanilino)hexanal (PubChem CID 176786839) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is 6-(2-nitro-4-prop-1-ynylanilino)hexanal.

Molecular Properties

Compound Name6-(2-nitro-4-prop-1-ynylanilino)hexanal
PubChem CID176786839
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name6-(2-nitro-4-prop-1-ynylanilino)hexanal
SMILESCC#Cc1ccc(NCCCCCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C15H18N2O3/c1-2-7-13-8-9-14(15(12-13)17(19)20)16-10-5-3-4-6-11-18/h8-9,11-12,16H,3-6,10H2,1H3
InChIKeyFXVCYHGADFDPGX-UHFFFAOYSA-N
XLogP3.14
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal
CID 158154614
4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal
CID 57029615
3-nitro-4-(octylamino)benzaldehyde
CID 83108802
3-nitro-4-(pent-3-ynylamino)benzonitrile
CID 115978097
4-(3-methoxypropylamino)-3-nitrobenzonitrile
CID 39771872
4-(3-methylsulfinylpropylamino)-3-nitrobenzonitrile
CID 115620462
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
4-(2-hydroxyethylamino)-3-nitrobenzonitrile
CID 15001944

Frequently Asked Questions

What is the IUPAC name of 6-(2-nitro-4-prop-1-ynylanilino)hexanal?
The IUPAC name of 6-(2-nitro-4-prop-1-ynylanilino)hexanal (CID 176786839) is 6-(2-nitro-4-prop-1-ynylanilino)hexanal.
What is the SMILES notation for 6-(2-nitro-4-prop-1-ynylanilino)hexanal?
The canonical SMILES for 6-(2-nitro-4-prop-1-ynylanilino)hexanal is CC#Cc1ccc(NCCCCCC=O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(2-nitro-4-prop-1-ynylanilino)hexanal?
The InChIKey is FXVCYHGADFDPGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-2-7-13-8-9-14(15(12-13)17(19)20)16-10-5-3-4-6-11-18/h8-9,11-12,16H,3-6,10H2,1H3.
What are the key properties of 6-(2-nitro-4-prop-1-ynylanilino)hexanal?
6-(2-nitro-4-prop-1-ynylanilino)hexanal has a molecular weight of 274.32 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-nitro-4-prop-1-ynylanilino)hexanal is sourced from PubChem (CID 176786839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).