N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide

C25H17N3O5 — CID 53371403

IUPACN-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H17N3O5/c29-25(24-18-8-2-5-11-21(18)33-22-12-6-3-9-19(22)24)27-26-15-16-13-14-23(32-16)17-7-1-4-10-20(17)28(30)31/h1-15,24H,(H,27,29)/b26-15+
InChIKeyRZTYJNLDJMBKKA-CVKSISIWSA-N
MW439.43 g/mol
LogP5.24
Rot. Bonds5

About N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide

N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide (PubChem CID 53371403) has the molecular formula C25H17N3O5 and a molecular weight of 439.43 g/mol. Its IUPAC name is N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
PubChem CID53371403
Molecular FormulaC25H17N3O5
Molecular Weight439.43 g/mol
Exact Mass439.12
IUPAC NameN-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
SMILESO=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C25H17N3O5/c29-25(24-18-8-2-5-11-21(18)33-22-12-6-3-9-19(22)24)27-26-15-16-13-14-23(32-16)17-7-1-4-10-20(17)28(30)31/h1-15,24H,(H,27,29)/b26-15+
InChIKeyRZTYJNLDJMBKKA-CVKSISIWSA-N
XLogP5.24
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.24
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

(3R)-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1376561
3-[5-[(E)-(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-yl]benzoic acid
CID 19577680
N-[(Z)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 95395767
N-[(E)-[5-(3-chlorophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide
CID 53371400
5-[(9H-xanthene-9-carbonylhydrazinylidene)methyl]furan-2-sulfonate
CID 3155195
1-hydroxy-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]naphthalene-2-carboxamide
CID 5341086
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 126368176
2-chloro-4-methyl-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 7373569
4-bromo-N-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]aniline
CID 3331833
2-(2-methoxyanilino)-N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 50930001
2-(4-tert-butylphenoxy)-N-[(Z)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]acetamide
CID 38094420
2-methyl-N-[(Z)-[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 126171058

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide (CID 53371403) is N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide is O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide?
The InChIKey is RZTYJNLDJMBKKA-CVKSISIWSA-N. The full InChI is InChI=1S/C25H17N3O5/c29-25(24-18-8-2-5-11-21(18)33-22-12-6-3-9-19(22)24)27-26-15-16-13-14-23(32-16)17-7-1-4-10-20(17)28(30)31/h1-15,24H,(H,27,29)/b26-15+.
What are the key properties of N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide?
N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide has a molecular weight of 439.43 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(2-nitrophenyl)furan-2-yl]methylideneamino]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 53371403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).