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

C14H9BrN4O4 — CID 3747080

IUPACN-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C14H9BrN4O4/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)
InChIKeyBIZQMSXDLCXZAX-UHFFFAOYSA-N
MW377.15 g/mol
LogP2.98
Rot. Bonds5

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

N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide (PubChem CID 3747080) has the molecular formula C14H9BrN4O4 and a molecular weight of 377.15 g/mol. Its IUPAC name is N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide.

Molecular Properties

Compound NameN-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
PubChem CID3747080
Molecular FormulaC14H9BrN4O4
Molecular Weight377.15 g/mol
Exact Mass375.98
IUPAC NameN-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
SMILESN#CCC(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1
InChIInChI=1S/C14H9BrN4O4/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)
InChIKeyBIZQMSXDLCXZAX-UHFFFAOYSA-N
XLogP2.98
TPSA121.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.15
LogP ≤ 52.98
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-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide
CID 958818
2-(1,3-benzodioxol-5-yl)-N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 1275206
N-[(E)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-5-nitrobenzamide
CID 96892341
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-chlorobenzamide
CID 6154396
1-[(Z)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]-3-[(E)-[5-(2-bromo-5-nitrophenyl)furan-2-yl]methylideneamino]urea
CID 18529994
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 6176282
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4036046
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 99654874
N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126397426
N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-phenylacetamide
CID 6882170
(1S,6R,7S)-N-[(Z)-[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-1-methylbicyclo[4.1.0]heptane-7-carboxamide
CID 98104223
N-[(E)-[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 21214593

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
The IUPAC name of N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide (CID 3747080) is N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide.
What is the SMILES notation for N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
The canonical SMILES for N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide is N#CCC(=O)NN=Cc1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1.
What is the InChIKey of N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
The InChIKey is BIZQMSXDLCXZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN4O4/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-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide?
N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide has a molecular weight of 377.15 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylideneamino]-2-cyanoacetamide is sourced from PubChem (CID 3747080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).