2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate

C18H20N3O3- — CID 7505762

IUPAC2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
SMILESCCN(CCC/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-2-20(16-7-4-3-5-8-16)12-6-11-19-14-15-13-17(21(23)24)9-10-18(15)22/h3-5,7-10,13-14,22H,2,6,11-12H2,1H3/p-1/b19-14+
InChIKeyZUMFRROBDLMQFV-XMHGGMMESA-M
MW326.38 g/mol
LogP3.00
Rot. Bonds8

About 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate

2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate (PubChem CID 7505762) has the molecular formula C18H20N3O3- and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
PubChem CID7505762
Molecular FormulaC18H20N3O3-
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate
SMILESCCN(CCC/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1
InChIInChI=1S/C18H21N3O3/c1-2-20(16-7-4-3-5-8-16)12-6-11-19-14-15-13-17(21(23)24)9-10-18(15)22/h3-5,7-10,13-14,22H,2,6,11-12H2,1H3/p-1/b19-14+
InChIKeyZUMFRROBDLMQFV-XMHGGMMESA-M
XLogP3.00
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

manganese(3+);4-nitro-2-[2-[(5-nitro-2-oxidophenyl)methylideneamino]ethyliminomethyl]phenolate
CID 6712093
2-(benzyliminomethyl)-4-nitrophenolate
CID 2185214
2-[[(2R)-2-(diethylazaniumyl)-2-phenylethyl]iminomethyl]-4-nitrophenolate
CID 7610967
tetrakis(iron(3+));hexakis(4-nitro-2-[[(1S)-2-oxido-1-phenylethyl]iminomethyl]phenolate)
CID 139185610
4-nitro-2-[[(2R)-4-phenylbutan-2-yl]iminomethyl]phenolate
CID 7606188
2-[(2-chlorophenyl)methyliminomethyl]-4-nitrophenolate
CID 7606291
2-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-4-nitrophenolate
CID 7666580
bis(2-[2-(diethylazaniumyl)ethyliminomethyl]-4-nitrophenolate);nickel(2+);diisothiocyanate;dihydrate
CID 139069295
4-nitro-2-(prop-2-ynyliminomethyl)phenolate
CID 7608898
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
2-[[(2S)-1-hydroxybutan-2-yl]iminomethyl]-4-nitrophenolate
CID 7300824
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275

Frequently Asked Questions

What is the IUPAC name of 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate (CID 7505762) is 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate is CCN(CCC/N=C/c1cc([N+](=O)[O-])ccc1[O-])c1ccccc1.
What is the InChIKey of 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate?
The InChIKey is ZUMFRROBDLMQFV-XMHGGMMESA-M. The full InChI is InChI=1S/C18H21N3O3/c1-2-20(16-7-4-3-5-8-16)12-6-11-19-14-15-13-17(21(23)24)9-10-18(15)22/h3-5,7-10,13-14,22H,2,6,11-12H2,1H3/p-1/b19-14+.
What are the key properties of 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate?
2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate has a molecular weight of 326.38 g/mol, XLogP of 3.00, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(N-ethylanilino)propyliminomethyl]-4-nitrophenolate is sourced from PubChem (CID 7505762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).