N-hept-2-ynyl-1-(4-nitrophenyl)methanimine

C14H16N2O2 — CID 18915555

IUPACN-hept-2-ynyl-1-(4-nitrophenyl)methanimine
SMILESCCCCC#CC/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-4-5-6-11-15-12-13-7-9-14(10-8-13)16(17)18/h7-10,12H,2-4,11H2,1H3/b15-12+
InChIKeyOEWBHLXXJIGAEZ-NTCAYCPXSA-N
MW244.29 g/mol
LogP3.21
Rot. Bonds5

About N-hept-2-ynyl-1-(4-nitrophenyl)methanimine

N-hept-2-ynyl-1-(4-nitrophenyl)methanimine (PubChem CID 18915555) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is N-hept-2-ynyl-1-(4-nitrophenyl)methanimine.

Molecular Properties

Compound NameN-hept-2-ynyl-1-(4-nitrophenyl)methanimine
PubChem CID18915555
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC NameN-hept-2-ynyl-1-(4-nitrophenyl)methanimine
SMILESCCCCC#CC/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H16N2O2/c1-2-3-4-5-6-11-15-12-13-7-9-14(10-8-13)16(17)18/h7-10,12H,2-4,11H2,1H3/b15-12+
InChIKeyOEWBHLXXJIGAEZ-NTCAYCPXSA-N
XLogP3.21
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

1-(4-nitrophenyl)-N-[3-(2,4,5-trimethylphenyl)prop-2-ynyl]methanimine
CID 18915549
N-tert-butyl-1-(2-hex-1-ynyl-5-nitrophenyl)methanimine
CID 56641734
1-butyl-4-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 59899422
2-hex-1-ynyl-4-nitroaniline
CID 86100678
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058
4-nitro-N-[(4-propylsulfanylphenyl)methylideneamino]aniline
CID 110842146
2-[[(4-nitrophenyl)methylideneamino]methyl]phenol
CID 24749899
N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]decanamide
CID 6261423
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789

Frequently Asked Questions

What is the IUPAC name of N-hept-2-ynyl-1-(4-nitrophenyl)methanimine?
The IUPAC name of N-hept-2-ynyl-1-(4-nitrophenyl)methanimine (CID 18915555) is N-hept-2-ynyl-1-(4-nitrophenyl)methanimine.
What is the SMILES notation for N-hept-2-ynyl-1-(4-nitrophenyl)methanimine?
The canonical SMILES for N-hept-2-ynyl-1-(4-nitrophenyl)methanimine is CCCCC#CC/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-hept-2-ynyl-1-(4-nitrophenyl)methanimine?
The InChIKey is OEWBHLXXJIGAEZ-NTCAYCPXSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-2-3-4-5-6-11-15-12-13-7-9-14(10-8-13)16(17)18/h7-10,12H,2-4,11H2,1H3/b15-12+.
What are the key properties of N-hept-2-ynyl-1-(4-nitrophenyl)methanimine?
N-hept-2-ynyl-1-(4-nitrophenyl)methanimine has a molecular weight of 244.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hept-2-ynyl-1-(4-nitrophenyl)methanimine is sourced from PubChem (CID 18915555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).