N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide

C19H21N3O4 — CID 3490903

IUPACN-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
SMILESCC(C)c1cc(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)C)c1O
InChIInChI=1S/C19H21N3O4/c1-11(2)16-9-14(10-17(12(3)4)18(16)23)20-21-19(24)13-6-5-7-15(8-13)22(25)26/h5-12,23H,1-4H3/b21-20+
InChIKeyPZCLQPQMGNRURO-QZQOTICOSA-N
MW355.39 g/mol
LogP5.47
Rot. Bonds5

About N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide

N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide (PubChem CID 3490903) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
PubChem CID3490903
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC NameN-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide
SMILESCC(C)c1cc(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)C)c1O
InChIInChI=1S/C19H21N3O4/c1-11(2)16-9-14(10-17(12(3)4)18(16)23)20-21-19(24)13-6-5-7-15(8-13)22(25)26/h5-12,23H,1-4H3/b21-20+
InChIKeyPZCLQPQMGNRURO-QZQOTICOSA-N
XLogP5.47
TPSA105.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.39
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[(3-nitrobenzoyl)diazenyl]anilino] 3,5-dinitrobenzoate
CID 4659594
3-nitro-N-[4-oxo-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]benzamide
CID 4292835
[4-[(3-nitrobenzoyl)diazenyl]anilino] 3,4-dimethoxybenzoate
CID 4659595
1,3-dihydroxy-N-(3-nitrobenzoyl)imino-2-propylisoindole-5-carboxamide
CID 135776331
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N'-[(Z)-1-(3-nitrophenyl)ethylideneamino]-N-propan-2-yloxamide
CID 9351495
N-(1-butyl-2-hydroxyindol-3-yl)imino-3-nitrobenzamide
CID 135824408
N-(5-bromo-2-hydroxy-1,7-dimethylindol-3-yl)imino-3-nitrobenzamide
CID 1381534
N,N-dimethyl-2-(3-nitrophenyl)-2-oxoacetamide
CID 146170231
3-nitrobenzoyl iodide
CID 87511250
N'-anilino-3-nitro-N-(4-nitrophenyl)iminobenzenecarboximidamide
CID 101459660
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide?
The IUPAC name of N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide (CID 3490903) is N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide.
What is the SMILES notation for N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide?
The canonical SMILES for N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide is CC(C)c1cc(/N=N/C(=O)c2cccc([N+](=O)[O-])c2)cc(C(C)C)c1O.
What is the InChIKey of N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide?
The InChIKey is PZCLQPQMGNRURO-QZQOTICOSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-11(2)16-9-14(10-17(12(3)4)18(16)23)20-21-19(24)13-6-5-7-15(8-13)22(25)26/h5-12,23H,1-4H3/b21-20+.
What are the key properties of N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide?
N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide has a molecular weight of 355.39 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3,5-di(propan-2-yl)phenyl]imino-3-nitrobenzamide is sourced from PubChem (CID 3490903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).