N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide

C17H12BrN3O5 — CID 5342416

IUPACN-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1
InChIInChI=1S/C17H12BrN3O5/c1-10-2-6-16(25-10)17(22)20-19-9-12-4-7-15(26-12)13-5-3-11(18)8-14(13)21(23)24/h2-9H,1H3,(H,20,22)/b19-9+
InChIKeyOAQALWDNNXVYDU-DJKKODMXSA-N
MW418.20 g/mol
LogP4.28
Rot. Bonds5

About N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide

N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide (PubChem CID 5342416) has the molecular formula C17H12BrN3O5 and a molecular weight of 418.20 g/mol. Its IUPAC name is N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
PubChem CID5342416
Molecular FormulaC17H12BrN3O5
Molecular Weight418.20 g/mol
Exact Mass417.00
IUPAC NameN-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide
SMILESCc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1
InChIInChI=1S/C17H12BrN3O5/c1-10-2-6-16(25-10)17(22)20-19-9-12-4-7-15(26-12)13-5-3-11(18)8-14(13)21(23)24/h2-9H,1H3,(H,20,22)/b19-9+
InChIKeyOAQALWDNNXVYDU-DJKKODMXSA-N
XLogP4.28
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 54.28
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'}

Analyze N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide?
The IUPAC name of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide (CID 5342416) is N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide.
What is the SMILES notation for N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide?
The canonical SMILES for N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide is Cc1ccc(C(=O)N/N=C/c2ccc(-c3ccc(Br)cc3[N+](=O)[O-])o2)o1.
What is the InChIKey of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide?
The InChIKey is OAQALWDNNXVYDU-DJKKODMXSA-N. The full InChI is InChI=1S/C17H12BrN3O5/c1-10-2-6-16(25-10)17(22)20-19-9-12-4-7-15(26-12)13-5-3-11(18)8-14(13)21(23)24/h2-9H,1H3,(H,20,22)/b19-9+.
What are the key properties of N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide?
N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide has a molecular weight of 418.20 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(4-bromo-2-nitrophenyl)furan-2-yl]methylideneamino]-5-methylfuran-2-carboxamide is sourced from PubChem (CID 5342416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).