N-hex-5-ynyl-3-methoxy-4-nitrobenzamide

C14H16N2O4 — CID 103757993

IUPACN-hex-5-ynyl-3-methoxy-4-nitrobenzamide
SMILESC#CCCCCNC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H16N2O4/c1-3-4-5-6-9-15-14(17)11-7-8-12(16(18)19)13(10-11)20-2/h1,7-8,10H,4-6,9H2,2H3,(H,15,17)
InChIKeyUPNRPPAQLVYCSL-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.14
Rot. Bonds7

About N-hex-5-ynyl-3-methoxy-4-nitrobenzamide

N-hex-5-ynyl-3-methoxy-4-nitrobenzamide (PubChem CID 103757993) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is N-hex-5-ynyl-3-methoxy-4-nitrobenzamide.

Molecular Properties

Compound NameN-hex-5-ynyl-3-methoxy-4-nitrobenzamide
PubChem CID103757993
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC NameN-hex-5-ynyl-3-methoxy-4-nitrobenzamide
SMILESC#CCCCCNC(=O)c1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C14H16N2O4/c1-3-4-5-6-9-15-14(17)11-7-8-12(16(18)19)13(10-11)20-2/h1,7-8,10H,4-6,9H2,2H3,(H,15,17)
InChIKeyUPNRPPAQLVYCSL-UHFFFAOYSA-N
XLogP2.14
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.14
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

N-hex-5-ynyl-3,4-dimethoxybenzamide
CID 113256083
N-(3-bromopropyl)-3-methoxy-4-nitrobenzamide
CID 104783553
N-hex-5-ynyl-3-methoxy-4-methylbenzamide
CID 103757934
3-chloro-N-hex-5-ynyl-4-nitrobenzamide
CID 103873331
3-fluoro-N-hex-5-ynyl-4-methoxybenzamide
CID 113256108
3-fluoro-4-nitro-N-pent-4-ynylbenzamide
CID 103708940
N-[2-(3-hydroxypropylsulfanyl)ethyl]-3-methoxy-4-nitrobenzamide
CID 103800936
3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628088
N-(6-iodohexyl)-4-methoxy-3-nitrobenzamide
CID 107848390
N-[2-(cycloheptylamino)ethyl]-3-methoxy-4-nitrobenzamide
CID 119620213
3-methoxy-N-methyl-4-nitro-N-prop-2-ynylbenzamide
CID 113452700
N-(2-cyanopropyl)-3-methoxy-4-nitrobenzamide
CID 115621263

Frequently Asked Questions

What is the IUPAC name of N-hex-5-ynyl-3-methoxy-4-nitrobenzamide?
The IUPAC name of N-hex-5-ynyl-3-methoxy-4-nitrobenzamide (CID 103757993) is N-hex-5-ynyl-3-methoxy-4-nitrobenzamide.
What is the SMILES notation for N-hex-5-ynyl-3-methoxy-4-nitrobenzamide?
The canonical SMILES for N-hex-5-ynyl-3-methoxy-4-nitrobenzamide is C#CCCCCNC(=O)c1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of N-hex-5-ynyl-3-methoxy-4-nitrobenzamide?
The InChIKey is UPNRPPAQLVYCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-4-5-6-9-15-14(17)11-7-8-12(16(18)19)13(10-11)20-2/h1,7-8,10H,4-6,9H2,2H3,(H,15,17).
What are the key properties of N-hex-5-ynyl-3-methoxy-4-nitrobenzamide?
N-hex-5-ynyl-3-methoxy-4-nitrobenzamide has a molecular weight of 276.29 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-hex-5-ynyl-3-methoxy-4-nitrobenzamide is sourced from PubChem (CID 103757993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).