N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline

C17H10ClN5O7 — CID 3392623

IUPACN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C17H10ClN5O7/c18-14-4-1-10(21(24)25)7-13(14)17-6-3-12(30-17)9-19-20-15-5-2-11(22(26)27)8-16(15)23(28)29/h1-9,20H
InChIKeyOONAACWQFQNGFL-UHFFFAOYSA-N
MW431.75 g/mol
LogP4.77
Rot. Bonds7

About N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline

N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline (PubChem CID 3392623) has the molecular formula C17H10ClN5O7 and a molecular weight of 431.75 g/mol. Its IUPAC name is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
PubChem CID3392623
Molecular FormulaC17H10ClN5O7
Molecular Weight431.75 g/mol
Exact Mass431.03
IUPAC NameN-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1
InChIInChI=1S/C17H10ClN5O7/c18-14-4-1-10(21(24)25)7-13(14)17-6-3-12(30-17)9-19-20-15-5-2-11(22(26)27)8-16(15)23(28)29/h1-9,20H
InChIKeyOONAACWQFQNGFL-UHFFFAOYSA-N
XLogP4.77
TPSA166.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.75
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

3,4-dichloro-N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 46495621
N-[(E)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-N'-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 18530001
3,4-dichloro-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846692
N-[(E)-[5-(3,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-nitro-4-(trifluoromethyl)aniline
CID 126113442
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3958569
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,2,3,3,4,4,4-heptafluorobutanamide
CID 171138890
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 6063608
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-3-nitropyridin-2-amine
CID 126100606
3-chloro-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 7227483
3-chloro-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 7640468
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
2-anilino-N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 5443599

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline (CID 3392623) is N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline is O=[N+]([O-])c1ccc(Cl)c(-c2ccc(C=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)c1.
What is the InChIKey of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline?
The InChIKey is OONAACWQFQNGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN5O7/c18-14-4-1-10(21(24)25)7-13(14)17-6-3-12(30-17)9-19-20-15-5-2-11(22(26)27)8-16(15)23(28)29/h1-9,20H.
What are the key properties of N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline?
N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline has a molecular weight of 431.75 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 3392623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).