2-(heptyliminomethyl)-4-nitrophenol

C14H20N2O3 — CID 4512182

IUPAC2-(heptyliminomethyl)-4-nitrophenol
SMILESCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H20N2O3/c1-2-3-4-5-6-9-15-11-12-10-13(16(18)19)7-8-14(12)17/h7-8,10-11,17H,2-6,9H2,1H3/b15-11+
InChIKeyILDNOSXPWLGDRC-RVDMUPIBSA-N
MW264.32 g/mol
LogP3.69
Rot. Bonds8

About 2-(heptyliminomethyl)-4-nitrophenol

2-(heptyliminomethyl)-4-nitrophenol (PubChem CID 4512182) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(heptyliminomethyl)-4-nitrophenol.

Molecular Properties

Compound Name2-(heptyliminomethyl)-4-nitrophenol
PubChem CID4512182
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-(heptyliminomethyl)-4-nitrophenol
SMILESCCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C14H20N2O3/c1-2-3-4-5-6-9-15-11-12-10-13(16(18)19)7-8-14(12)17/h7-8,10-11,17H,2-6,9H2,1H3/b15-11+
InChIKeyILDNOSXPWLGDRC-RVDMUPIBSA-N
XLogP3.69
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
4-(dimethylamino)-2-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]propyliminomethyl]phenol
CID 139138755
2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol
CID 177498703
iron(3+);bis(2-[2-(methylamino)ethyliminomethyl]-4-nitrophenol)
CID 135459871
2-[2-[(2-hydroxy-5-nitrophenyl)methylideneamino]ethyliminomethyl]-4-nitrophenol;manganese;hexafluorophosphate
CID 139264621
4-fluoro-2-(pentyliminomethyl)phenol
CID 144549323
4-nitro-2-[[(2S)-2-phenylpropyl]iminomethyl]phenol
CID 135596350
3-amino-5-[5-[(2-hydroxy-5-nitrophenyl)methylideneamino]pentyl]-1H-pyrazole-4-carbonitrile
CID 135690890
2-[2-(furan-2-yl)ethyliminomethyl]-4-nitrophenol
CID 135757905
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
2-[2-[(2-hydroxy-5-icosylphenyl)methylideneamino]ethyliminomethyl]-4-icosylphenol
CID 136835691
hexyl 3-[4-[(5-hexoxycarbonyl-2-hydroxyphenyl)methylideneamino]butyliminomethyl]-4-hydroxybenzoate
CID 136777660

Frequently Asked Questions

What is the IUPAC name of 2-(heptyliminomethyl)-4-nitrophenol?
The IUPAC name of 2-(heptyliminomethyl)-4-nitrophenol (CID 4512182) is 2-(heptyliminomethyl)-4-nitrophenol.
What is the SMILES notation for 2-(heptyliminomethyl)-4-nitrophenol?
The canonical SMILES for 2-(heptyliminomethyl)-4-nitrophenol is CCCCCCC/N=C/c1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(heptyliminomethyl)-4-nitrophenol?
The InChIKey is ILDNOSXPWLGDRC-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-4-5-6-9-15-11-12-10-13(16(18)19)7-8-14(12)17/h7-8,10-11,17H,2-6,9H2,1H3/b15-11+.
What are the key properties of 2-(heptyliminomethyl)-4-nitrophenol?
2-(heptyliminomethyl)-4-nitrophenol has a molecular weight of 264.32 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(heptyliminomethyl)-4-nitrophenol is sourced from PubChem (CID 4512182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).