2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol

C26H21N5O5 — CID 3398102

IUPAC2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol
SMILESCc1ccc(Nc2cc(Nc3ccccc3/N=C\c3ccccc3O)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H21N5O5/c1-17-10-12-19(13-11-17)28-22-14-23(25(31(35)36)15-24(22)30(33)34)29-21-8-4-3-7-20(21)27-16-18-6-2-5-9-26(18)32/h2-16,28-29,32H,1H3/b27-16-
InChIKeyPRCAIHQUADUJPG-YUMHPJSZSA-N
MW483.48 g/mol
LogP6.75
Rot. Bonds8

About 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol

2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol (PubChem CID 3398102) has the molecular formula C26H21N5O5 and a molecular weight of 483.48 g/mol. Its IUPAC name is 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol
PubChem CID3398102
Molecular FormulaC26H21N5O5
Molecular Weight483.48 g/mol
Exact Mass483.15
IUPAC Name2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol
SMILESCc1ccc(Nc2cc(Nc3ccccc3/N=C\c3ccccc3O)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1
InChIInChI=1S/C26H21N5O5/c1-17-10-12-19(13-11-17)28-22-14-23(25(31(35)36)15-24(22)30(33)34)29-21-8-4-3-7-20(21)27-16-18-6-2-5-9-26(18)32/h2-16,28-29,32H,1H3/b27-16-
InChIKeyPRCAIHQUADUJPG-YUMHPJSZSA-N
XLogP6.75
TPSA142.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.48
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

3-N-[2-(4-methylanilino)phenyl]-4,6-dinitro-1-N-pyridin-3-ylbenzene-1,3-diamine
CID 71504070
3-N-[2-(1,3-benzodioxol-5-ylmethylideneamino)phenyl]-4,6-dinitro-1-N-(4-octoxyphenyl)benzene-1,3-diamine
CID 2833847
N-[2-[(2-hydroxy-5-methylphenyl)methylideneamino]phenyl]-4-methylbenzenesulfonamide
CID 2840139
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
2-[(2-anilino-5-nitrophenyl)iminomethyl]-4-bromophenol
CID 135764877
N-(4-nitrophenyl)-2-nitrosoaniline
CID 14968784
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355
5-methoxy-N-(4-methylphenyl)-2-nitroaniline
CID 67365056
2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol;vanadium;hydrate
CID 171376264
chromium;bis(2-[[2-[(2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]phenol);hydrate
CID 139236258
4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
CID 108745001

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol?
The IUPAC name of 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol (CID 3398102) is 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol?
The canonical SMILES for 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol is Cc1ccc(Nc2cc(Nc3ccccc3/N=C\c3ccccc3O)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1.
What is the InChIKey of 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol?
The InChIKey is PRCAIHQUADUJPG-YUMHPJSZSA-N. The full InChI is InChI=1S/C26H21N5O5/c1-17-10-12-19(13-11-17)28-22-14-23(25(31(35)36)15-24(22)30(33)34)29-21-8-4-3-7-20(21)27-16-18-6-2-5-9-26(18)32/h2-16,28-29,32H,1H3/b27-16-.
What are the key properties of 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol?
2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol has a molecular weight of 483.48 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[5-(4-methylanilino)-2,4-dinitroanilino]phenyl]iminomethyl]phenol is sourced from PubChem (CID 3398102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).