N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline

C17H12ClN3O3 — CID 5339495

IUPACN-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H12ClN3O3/c18-13-3-1-12(2-4-13)17-10-9-16(24-17)11-19-20-14-5-7-15(8-6-14)21(22)23/h1-11,20H/b19-11+
InChIKeyDTHOQWRCORRYTE-YBFXNURJSA-N
MW341.75 g/mol
LogP4.95
Rot. Bonds5

About N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline

N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline (PubChem CID 5339495) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline.

Molecular Properties

Compound NameN-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
PubChem CID5339495
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC NameN-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1
InChIInChI=1S/C17H12ClN3O3/c18-13-3-1-12(2-4-13)17-10-9-16(24-17)11-19-20-14-5-7-15(8-6-14)21(22)23/h1-11,20H/b19-11+
InChIKeyDTHOQWRCORRYTE-YBFXNURJSA-N
XLogP4.95
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.95
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

4-iodo-N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 11840307
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 6063608
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 2837615
2,3,5,6-tetrafluoro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 4297577
2-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-N-(3,4-dimethylphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
CID 6299825
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208900
3,5,6-trichloro-N-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]pyridin-2-amine
CID 3605941
N-[(Z)-[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 6178813
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]acridin-9-amine
CID 44715002
3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
N,N-dimethyl-5-[(Z)-[(4-nitrophenyl)hydrazinylidene]methyl]furan-2-amine
CID 126000121

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline?
The IUPAC name of N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline (CID 5339495) is N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline.
What is the SMILES notation for N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline?
The canonical SMILES for N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline is O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)cc1.
What is the InChIKey of N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline?
The InChIKey is DTHOQWRCORRYTE-YBFXNURJSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c18-13-3-1-12(2-4-13)17-10-9-16(24-17)11-19-20-14-5-7-15(8-6-14)21(22)23/h1-11,20H/b19-11+.
What are the key properties of N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline?
N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline has a molecular weight of 341.75 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline is sourced from PubChem (CID 5339495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).