N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline

C22H16N4O4 — CID 126009433

IUPACN-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
SMILESCc1c2ccccc2c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H16N4O4/c1-14-16-6-2-4-8-18(16)20(19-9-5-3-7-17(14)19)13-23-24-21-11-10-15(25(27)28)12-22(21)26(29)30/h2-13,24H,1H3/b23-13+
InChIKeyWPFYKFYZFAFKQX-YDZHTSKRSA-N
MW400.39 g/mol
LogP5.56
Rot. Bonds5

About N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline

N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline (PubChem CID 126009433) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
PubChem CID126009433
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC NameN-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline
SMILESCc1c2ccccc2c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C22H16N4O4/c1-14-16-6-2-4-8-18(16)20(19-9-5-3-7-17(14)19)13-23-24-21-11-10-15(25(27)28)12-22(21)26(29)30/h2-13,24H,1H3/b23-13+
InChIKeyWPFYKFYZFAFKQX-YDZHTSKRSA-N
XLogP5.56
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anthran_Z(1)', '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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,3,5,6-tetramethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 3936149
N-[(Z)-(3,5-dimethyl-1,2-thiazol-4-yl)methylideneamino]-2,4-dinitroaniline
CID 6185581
N-[(E)-1H-indol-3-ylmethylideneamino]-2,4-dinitroaniline
CID 135411855
N-[[3-[[3-[[(2,4-dinitrophenyl)hydrazinylidene]methyl]-2,4,6-triethylphenyl]methyl]-2,4,6-triethylphenyl]methylideneamino]-2,4-dinitroaniline
CID 4072194
4-chloro-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-3,5-dimethyl-6-nitrophenol
CID 136782887
N-[(Z)-(1-butyl-2-chloroindol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 6064515
N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-2,4-dinitroaniline
CID 42994998
N-[(E)-(7-methoxy-2-phenyl-1H-indol-3-yl)methylideneamino]-2,4-dinitroaniline
CID 137062422
N-[(E)-(2-chloro-2-methylpropylidene)amino]-2,4-dinitroaniline
CID 22764781
5-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-hydroxy-2-methyl-1H-pyrimidin-6-one
CID 135455298
N-[(E)-[3,5-dimethyl-1-(3-nitrophenyl)pyrazol-4-yl]methylideneamino]-2,4-dinitroaniline
CID 126007812
2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]-4-methylphenol
CID 137129355

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline (CID 126009433) is N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline is Cc1c2ccccc2c(/C=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c2ccccc12.
What is the InChIKey of N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline?
The InChIKey is WPFYKFYZFAFKQX-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H16N4O4/c1-14-16-6-2-4-8-18(16)20(19-9-5-3-7-17(14)19)13-23-24-21-11-10-15(25(27)28)12-22(21)26(29)30/h2-13,24H,1H3/b23-13+.
What are the key properties of N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline?
N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline has a molecular weight of 400.39 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(10-methylanthracen-9-yl)methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 126009433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).