3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide

C18H12IN3O4 — CID 94846741

IUPAC3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccc(I)c1
InChIInChI=1S/C18H12IN3O4/c19-14-5-1-4-13(9-14)18(23)21-20-11-16-7-8-17(26-16)12-3-2-6-15(10-12)22(24)25/h1-11H,(H,21,23)/b20-11-
InChIKeyBTNAHTFFXWVVHY-JAIQZWGSSA-N
MW461.22 g/mol
LogP4.22
Rot. Bonds5

About 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide

3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide (PubChem CID 94846741) has the molecular formula C18H12IN3O4 and a molecular weight of 461.22 g/mol. Its IUPAC name is 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide.

Molecular Properties

Compound Name3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
PubChem CID94846741
Molecular FormulaC18H12IN3O4
Molecular Weight461.22 g/mol
Exact Mass460.99
IUPAC Name3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
SMILESO=C(N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccc(I)c1
InChIInChI=1S/C18H12IN3O4/c19-14-5-1-4-13(9-14)18(23)21-20-11-16-7-8-17(26-16)12-3-2-6-15(10-12)22(24)25/h1-11H,(H,21,23)/b20-11-
InChIKeyBTNAHTFFXWVVHY-JAIQZWGSSA-N
XLogP4.22
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.22
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-iodo-N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94846761
N-[(Z)-[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-nitrobenzamide
CID 5440764
3-nitro-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6882593
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-4-propoxybenzamide
CID 133169510
N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridine-2-carboxamide
CID 831247
[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]thiourea
CID 691890
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
5-nitro-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 6299244
5-nitro-N-[[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-1-benzothiophene-2-carboxamide
CID 5200659
N'-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351713
N-(4-methylphenyl)-N'-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]oxamide
CID 6871551

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The IUPAC name of 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide (CID 94846741) is 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide.
What is the SMILES notation for 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The canonical SMILES for 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide is O=C(N/N=C\c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1cccc(I)c1.
What is the InChIKey of 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
The InChIKey is BTNAHTFFXWVVHY-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H12IN3O4/c19-14-5-1-4-13(9-14)18(23)21-20-11-16-7-8-17(26-16)12-3-2-6-15(10-12)22(24)25/h1-11H,(H,21,23)/b20-11-.
What are the key properties of 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide?
3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide has a molecular weight of 461.22 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-[(Z)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]benzamide is sourced from PubChem (CID 94846741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).