5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

C16H8Br2ClN3O4 — CID 21375573

IUPAC5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1Cl)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C16H8Br2ClN3O4/c17-10-3-8-5-14(26-15(8)12(18)6-10)16(23)21-20-7-9-4-11(22(24)25)1-2-13(9)19/h1-7H,(H,21,23)/b20-7-
InChIKeyMDNACDFVUMCCLV-SCDVKCJHSA-N
MW501.52 g/mol
LogP5.28
Rot. Bonds4

About 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide

5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 21375573) has the molecular formula C16H8Br2ClN3O4 and a molecular weight of 501.52 g/mol. Its IUPAC name is 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID21375573
Molecular FormulaC16H8Br2ClN3O4
Molecular Weight501.52 g/mol
Exact Mass498.86
IUPAC Name5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESO=C(N/N=C\c1cc([N+](=O)[O-])ccc1Cl)c1cc2cc(Br)cc(Br)c2o1
InChIInChI=1S/C16H8Br2ClN3O4/c17-10-3-8-5-14(26-15(8)12(18)6-10)16(23)21-20-7-9-4-11(22(24)25)1-2-13(9)19/h1-7H,(H,21,23)/b20-7-
InChIKeyMDNACDFVUMCCLV-SCDVKCJHSA-N
XLogP5.28
TPSA97.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5,7-dibromo-N-[(Z)-(3-ethoxy-2-hydroxy-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563379
5,7-dibromo-N-[(Z)-(2-fluorophenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21375712
5,7-dibromo-N-[(Z)-(2-chloro-4,5-diethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376254
5,7-dibromo-N-[(Z)-[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21376057
5,7-dibromo-N-[(Z)-[3,5-diiodo-4-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375863
5,7-dibromo-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376071
1,3-bis[(E)-(2-chloro-5-nitrophenyl)methylideneamino]urea
CID 126842911
5,7-dibromo-N-[(Z)-(2-chloro-4-ethoxy-5-methoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376255
5,7-dibromo-N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 135563380
5,7-dibromo-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376244
5,7-dibromo-N-[(Z)-(5-bromo-2-ethoxyphenyl)methylideneamino]-1-benzofuran-2-carboxamide
CID 21376210
2-N,5-N-bis[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4111159

Frequently Asked Questions

What is the IUPAC name of 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide (CID 21375573) is 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is O=C(N/N=C\c1cc([N+](=O)[O-])ccc1Cl)c1cc2cc(Br)cc(Br)c2o1.
What is the InChIKey of 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is MDNACDFVUMCCLV-SCDVKCJHSA-N. The full InChI is InChI=1S/C16H8Br2ClN3O4/c17-10-3-8-5-14(26-15(8)12(18)6-10)16(23)21-20-7-9-4-11(22(24)25)1-2-13(9)19/h1-7H,(H,21,23)/b20-7-.
What are the key properties of 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide?
5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 501.52 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dibromo-N-[(Z)-(2-chloro-5-nitrophenyl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 21375573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).