3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol

C16H16N2O3 — CID 23851123

IUPAC3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol
SMILESCC(C)c1ccc(/C=N/c2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11(2)15-7-6-12(8-16(15)18(20)21)10-17-13-4-3-5-14(19)9-13/h3-11,19H,1-2H3/b17-10+
InChIKeyITHZHGSUKYRGMN-LICLKQGHSA-N
MW284.31 g/mol
LogP4.17
Rot. Bonds4

About 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol

3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol (PubChem CID 23851123) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol.

Molecular Properties

Compound Name3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol
PubChem CID23851123
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol
SMILESCC(C)c1ccc(/C=N/c2cccc(O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16N2O3/c1-11(2)15-7-6-12(8-16(15)18(20)21)10-17-13-4-3-5-14(19)9-13/h3-11,19H,1-2H3/b17-10+
InChIKeyITHZHGSUKYRGMN-LICLKQGHSA-N
XLogP4.17
TPSA75.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

N-naphthalen-2-yl-1-(3-nitro-4-propan-2-ylphenyl)methanimine
CID 23967284
4-[(3-methoxyphenyl)iminomethyl]-2-nitrophenol
CID 137080897
(E)-1-(3-nitro-4-propan-2-ylphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 5344291
4-[(3,4-dimethylphenyl)iminomethyl]-2-nitrophenol
CID 137171984
4-[(4-methyl-3-nitrophenyl)iminomethyl]-2-nitrophenol
CID 137080578
3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
CID 79324034
N-methyl-3-(3-nitro-4-propan-2-ylphenyl)prop-2-en-1-amine
CID 79347779
N-(3-bromophenyl)-1-(4-chloro-3-nitrophenyl)methanimine
CID 126077274
N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
CID 126117687
4-[(3-chloro-4-methylphenyl)iminomethyl]-2-nitrophenol
CID 137100120
4-(1-hydroxyethyl)-3-nitrophenol
CID 143117945
propan-2-yl 2-[4-[(3-hydroxyphenyl)iminomethyl]phenoxy]acetate
CID 126195598

Frequently Asked Questions

What is the IUPAC name of 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol?
The IUPAC name of 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol (CID 23851123) is 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol.
What is the SMILES notation for 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol?
The canonical SMILES for 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol is CC(C)c1ccc(/C=N/c2cccc(O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol?
The InChIKey is ITHZHGSUKYRGMN-LICLKQGHSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-11(2)15-7-6-12(8-16(15)18(20)21)10-17-13-4-3-5-14(19)9-13/h3-11,19H,1-2H3/b17-10+.
What are the key properties of 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol?
3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol has a molecular weight of 284.31 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-nitro-4-propan-2-ylphenyl)methylideneamino]phenol is sourced from PubChem (CID 23851123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).