2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline

C19H14Cl3N3O3 — CID 50885633

IUPAC2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline
SMILESCc1cc(-c2ccc(C=NNc3c(Cl)cc(Cl)cc3Cl)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H14Cl3N3O3/c1-10-5-14(17(25(26)27)6-11(10)2)18-4-3-13(28-18)9-23-24-19-15(21)7-12(20)8-16(19)22/h3-9,24H,1-2H3
InChIKeyDTCMAIKSRRWABR-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.88
Rot. Bonds5

About 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline

2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline (PubChem CID 50885633) has the molecular formula C19H14Cl3N3O3 and a molecular weight of 438.70 g/mol. Its IUPAC name is 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline.

Molecular Properties

Compound Name2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline
PubChem CID50885633
Molecular FormulaC19H14Cl3N3O3
Molecular Weight438.70 g/mol
Exact Mass437.01
IUPAC Name2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline
SMILESCc1cc(-c2ccc(C=NNc3c(Cl)cc(Cl)cc3Cl)o2)c([N+](=O)[O-])cc1C
InChIInChI=1S/C19H14Cl3N3O3/c1-10-5-14(17(25(26)27)6-11(10)2)18-4-3-13(28-18)9-23-24-19-15(21)7-12(20)8-16(19)22/h3-9,24H,1-2H3
InChIKeyDTCMAIKSRRWABR-UHFFFAOYSA-N
XLogP6.88
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(NE)-N-[[5-(5-chloro-4-methyl-2-nitrophenyl)furan-2-yl]methylidene]hydroxylamine
CID 56736970
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 6063608
N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]-N-phenylaniline
CID 3980654
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
CID 3392623
N-(3,4-dichlorophenyl)-1-[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methanimine
CID 5137705
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-4-methylbenzenesulfonamide
CID 3816843
3-N-[[5-(2,5-dimethyl-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methyl-1,2,4-triazole-3,4-diamine;hydrochloride
CID 73449165
2,4,6-trichloro-N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]aniline
CID 50887505
N-[(E)-[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21229319
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126100606
N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126090826
3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
The IUPAC name of 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline (CID 50885633) is 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline.
What is the SMILES notation for 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
The canonical SMILES for 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline is Cc1cc(-c2ccc(C=NNc3c(Cl)cc(Cl)cc3Cl)o2)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
The InChIKey is DTCMAIKSRRWABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N3O3/c1-10-5-14(17(25(26)27)6-11(10)2)18-4-3-13(28-18)9-23-24-19-15(21)7-12(20)8-16(19)22/h3-9,24H,1-2H3.
What are the key properties of 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline?
2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline has a molecular weight of 438.70 g/mol, XLogP of 6.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-[[5-(4,5-dimethyl-2-nitrophenyl)furan-2-yl]methylideneamino]aniline is sourced from PubChem (CID 50885633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).