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

C14H9ClN4O4 — CID 958818

IUPACN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C14H9ClN4O4/c15-12-7-9(19(21)22)1-3-11(12)13-4-2-10(23-13)8-17-18-14(20)5-6-16/h1-4,7-8H,5H2,(H,18,20)
InChIKeyVAPJTFGFYPBOMJ-UHFFFAOYSA-N
MW332.70 g/mol
LogP2.87
Rot. Bonds5

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

N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide (PubChem CID 958818) has the molecular formula C14H9ClN4O4 and a molecular weight of 332.70 g/mol. Its IUPAC name is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
PubChem CID958818
Molecular FormulaC14H9ClN4O4
Molecular Weight332.70 g/mol
Exact Mass332.03
IUPAC NameN-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1
InChIInChI=1S/C14H9ClN4O4/c15-12-7-9(19(21)22)1-3-11(12)13-4-2-10(23-13)8-17-18-14(20)5-6-16/h1-4,7-8H,5H2,(H,18,20)
InChIKeyVAPJTFGFYPBOMJ-UHFFFAOYSA-N
XLogP2.87
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.70
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 3747080
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7368852
2-[(2Z)-2-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylidene]hydrazinyl]ethanol
CID 7224716
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 99654874
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-3-phenylurea
CID 1379769
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,3,6-trimethylphenoxy)acetamide
CID 50929903
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-ethoxybenzamide
CID 9215198
2-(4-chloro-2-methylphenoxy)-N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 95180869
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029572
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4-dimethylphenoxy)acetamide
CID 17018827
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
CID 6009233

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide (CID 958818) is N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide is N#CCC(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1.
What is the InChIKey of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
The InChIKey is VAPJTFGFYPBOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN4O4/c15-12-7-9(19(21)22)1-3-11(12)13-4-2-10(23-13)8-17-18-14(20)5-6-16/h1-4,7-8H,5H2,(H,18,20).
What are the key properties of N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide has a molecular weight of 332.70 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 958818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).