6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal

C16H20N2O3 — CID 158154614

IUPAC6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal
SMILESC#CC(C)c1ccc(NCCCCCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-3-13(2)14-8-9-15(16(12-14)18(20)21)17-10-6-4-5-7-11-19/h1,8-9,11-13,17H,4-7,10H2,2H3
InChIKeyUCIBSCPCFGCDPK-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.50
Rot. Bonds9

About 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal

6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal (PubChem CID 158154614) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal.

Molecular Properties

Compound Name6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal
PubChem CID158154614
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal
SMILESC#CC(C)c1ccc(NCCCCCC=O)c([N+](=O)[O-])c1
InChIInChI=1S/C16H20N2O3/c1-3-13(2)14-8-9-15(16(12-14)18(20)21)17-10-6-4-5-7-11-19/h1,8-9,11-13,17H,4-7,10H2,2H3
InChIKeyUCIBSCPCFGCDPK-UHFFFAOYSA-N
XLogP3.50
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.50
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-(2-nitro-4-prop-1-ynylanilino)hexanal
CID 176786839
4-[2-(2,4-dinitroanilino)ethyldisulfanyl]butanal
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3-nitro-4-(octylamino)benzaldehyde
CID 83108802
2,4-dinitro-N-pent-4-ynylaniline
CID 103704472
3-nitro-4-(4-propan-2-yloxybutylamino)benzaldehyde
CID 106012522
N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
4-methyl-2-nitro-N-(3-propan-2-yloxypropyl)aniline
CID 133382011
2-[4-(methylamino)-3-nitrophenyl]propanenitrile
CID 15558038
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844

Frequently Asked Questions

What is the IUPAC name of 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal?
The IUPAC name of 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal (CID 158154614) is 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal.
What is the SMILES notation for 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal?
The canonical SMILES for 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal is C#CC(C)c1ccc(NCCCCCC=O)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal?
The InChIKey is UCIBSCPCFGCDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-13(2)14-8-9-15(16(12-14)18(20)21)17-10-6-4-5-7-11-19/h1,8-9,11-13,17H,4-7,10H2,2H3.
What are the key properties of 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal?
6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal has a molecular weight of 288.35 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-but-3-yn-2-yl-2-nitroanilino)hexanal is sourced from PubChem (CID 158154614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).