N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline

C21H16N4O7 — CID 11743723

IUPACN-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline
SMILESCOc1ccc2c(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccc(OC)cc3oc2c1
InChIInChI=1S/C21H16N4O7/c1-30-13-4-6-15-19(10-13)32-20-11-14(31-2)5-7-16(20)21(15)23-22-17-8-3-12(24(26)27)9-18(17)25(28)29/h3-11,22H,1-2H3
InChIKeyDUHBAKPFWBKOLT-UHFFFAOYSA-N
MW436.38 g/mol
LogP4.35
Rot. Bonds6

About N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline

N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline (PubChem CID 11743723) has the molecular formula C21H16N4O7 and a molecular weight of 436.38 g/mol. Its IUPAC name is N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline
PubChem CID11743723
Molecular FormulaC21H16N4O7
Molecular Weight436.38 g/mol
Exact Mass436.10
IUPAC NameN-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline
SMILESCOc1ccc2c(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccc(OC)cc3oc2c1
InChIInChI=1S/C21H16N4O7/c1-30-13-4-6-15-19(10-13)32-20-11-14(31-2)5-7-16(20)21(15)23-22-17-8-3-12(24(26)27)9-18(17)25(28)29/h3-11,22H,1-2H3
InChIKeyDUHBAKPFWBKOLT-UHFFFAOYSA-N
XLogP4.35
TPSA142.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(2,4-dipropoxyphenyl)methylideneamino]-2-nitroaniline
CID 9654396
2-[(E)-[(2-nitrophenyl)hydrazinylidene]methyl]-5-propoxyphenol
CID 135401262
N-[(E)-[1-(4-methoxyphenyl)-2-phenylethylidene]amino]-3,4-dinitroaniline
CID 54604199
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-7-phenylmethoxychromen-2-one
CID 57403253
[2,2-Bis(4-methoxyphenyl)-1-azavinyl](2,4-dinitrophenyl)amine
CID 4688616
2,4-dinitro-N-(xanthen-9-ylideneamino)aniline
CID 11036173
4-[C-(2,4-dihydroxyphenyl)-N-(2,4-dinitroanilino)carbonimidoyl]benzene-1,3-diol
CID 135405272
2-[N-(2,4-dinitroanilino)-C-(2-hydroxy-4-methoxyphenyl)carbonimidoyl]-5-methoxyphenol
CID 135509463
4-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-5,7-bis(phenylmethoxy)chromen-2-one
CID 57403254
2-[(2E)-2-[(2,4-dinitrophenyl)hydrazinylidene]propyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
CID 118714962
4-[(E)-N-(2,4-dinitroanilino)-C-phenylcarbonimidoyl]benzene-1,3-diol
CID 135542685
8-[(E)-N-(2,4-dinitroanilino)-C-methylcarbonimidoyl]-7-hydroxy-4-phenylchromen-2-one
CID 136123512

Frequently Asked Questions

What is the IUPAC name of N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline?
The IUPAC name of N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline (CID 11743723) is N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline?
The canonical SMILES for N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline is COc1ccc2c(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccc(OC)cc3oc2c1.
What is the InChIKey of N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline?
The InChIKey is DUHBAKPFWBKOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O7/c1-30-13-4-6-15-19(10-13)32-20-11-14(31-2)5-7-16(20)21(15)23-22-17-8-3-12(24(26)27)9-18(17)25(28)29/h3-11,22H,1-2H3.
What are the key properties of N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline?
N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline has a molecular weight of 436.38 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,6-dimethoxyxanthen-9-ylidene)amino]-2,4-dinitroaniline is sourced from PubChem (CID 11743723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).