2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol

C18H18N2O3 — CID 3469815

IUPAC2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol
SMILESCCCc1ccc(O)c(/N=C/C=Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O3/c1-2-5-14-9-10-18(21)17(13-14)19-11-4-7-15-6-3-8-16(12-15)20(22)23/h3-4,6-13,21H,2,5H2,1H3/b7-4?,19-11+
InChIKeyUXTYNYGDIZJAFH-JYHNFPQFSA-N
MW310.35 g/mol
LogP4.67
Rot. Bonds6

About 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol

2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol (PubChem CID 3469815) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol.

Molecular Properties

Compound Name2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol
PubChem CID3469815
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol
SMILESCCCc1ccc(O)c(/N=C/C=Cc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C18H18N2O3/c1-2-5-14-9-10-18(21)17(13-14)19-11-4-7-15-6-3-8-16(12-15)20(22)23/h3-4,6-13,21H,2,5H2,1H3/b7-4?,19-11+
InChIKeyUXTYNYGDIZJAFH-JYHNFPQFSA-N
XLogP4.67
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', '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-ethyl-2-[(3-nitrophenyl)methylideneamino]phenol
CID 690293
N-[3-[(E)-3-(5-tert-butyl-2-hydroxyphenyl)iminoprop-1-enyl]phenyl]methanimine oxide
CID 58771720
2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]-4-phenylphenol
CID 6245849
4-[(2R)-butan-2-yl]-2-[[(E)-3-(4-nitrophenyl)prop-2-enylidene]amino]phenol
CID 40517360
1-hex-1-enyl-3-nitrobenzene
CID 54569294
1-nitro-3-[2-(3-nitrophenyl)ethenyl]benzene
CID 622998
N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-2-phenylacetamide
CID 6885582
2-(3-methylbut-2-enyl)-5-[2-(3-nitrophenyl)ethenyl]benzene-1,3-diol
CID 91068687
3-(3-nitrophenyl)prop-2-en-1-ol
CID 53401716
2-(1,3-benzothiazol-2-yl)-5-[[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]phenol
CID 135533126
4-nitro-2-[(4-nitrophenyl)methylideneamino]phenol
CID 4006870
N,N-diethyl-3-(3-nitrophenyl)prop-2-enamide
CID 692295

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol?
The IUPAC name of 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol (CID 3469815) is 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol.
What is the SMILES notation for 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol?
The canonical SMILES for 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol is CCCc1ccc(O)c(/N=C/C=Cc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol?
The InChIKey is UXTYNYGDIZJAFH-JYHNFPQFSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-2-5-14-9-10-18(21)17(13-14)19-11-4-7-15-6-3-8-16(12-15)20(22)23/h3-4,6-13,21H,2,5H2,1H3/b7-4?,19-11+.
What are the key properties of 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol?
2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol has a molecular weight of 310.35 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-nitrophenyl)prop-2-enylideneamino]-4-propylphenol is sourced from PubChem (CID 3469815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).