2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate

C18H12N3O5- — CID 6964779

IUPAC2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate
SMILESO=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1)c1ccco1
InChIInChI=1S/C18H13N3O5/c22-16-7-6-15(21(24)25)9-12(16)11-19-13-3-1-4-14(10-13)20-18(23)17-5-2-8-26-17/h1-11,22H,(H,20,23)/p-1/b19-11+
InChIKeyKAMUPKXDBRNVJB-YBFXNURJSA-M
MW350.31 g/mol
LogP3.26
Rot. Bonds5

About 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate

2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate (PubChem CID 6964779) has the molecular formula C18H12N3O5- and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate
PubChem CID6964779
Molecular FormulaC18H12N3O5-
Molecular Weight350.31 g/mol
Exact Mass350.08
IUPAC Name2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate
SMILESO=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1)c1ccco1
InChIInChI=1S/C18H13N3O5/c22-16-7-6-15(21(24)25)9-12(16)11-19-13-3-1-4-14(10-13)20-18(23)17-5-2-8-26-17/h1-11,22H,(H,20,23)/p-1/b19-11+
InChIKeyKAMUPKXDBRNVJB-YBFXNURJSA-M
XLogP3.26
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 53.26
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-[3-[(4-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 1333464
N-[3-[(2-hydroxy-5-nitrophenyl)methylideneamino]phenyl]acetamide
CID 758520
N-[3-[(4-nitroanilino)methyl]phenyl]furan-2-carboxamide
CID 32878628
N-[3-[(2-chloro-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 40510567
N-[3-[(2-bromo-5-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 15993765
2-[(3-chlorophenyl)iminomethyl]-4-nitrophenolate
CID 7605518
2-[(3-benzamidophenyl)iminomethyl]-6-methoxy-4-nitrophenolate
CID 7349348
4-[(5-nitro-2-oxidophenyl)methylideneamino]benzoate
CID 6940189
N-[2-(3-nitroanilino)-2-oxoethyl]furan-2-carboxamide
CID 7965625
N-[4-methyl-3-[(3-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 17313945
N-[3-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]furan-2-carboxamide
CID 5130558
N-[3-[(E)-3-[5-(3-nitrophenyl)-1H-pyrazol-4-yl]prop-2-enoyl]phenyl]furan-2-carboxamide
CID 18830583

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate?
The IUPAC name of 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate (CID 6964779) is 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate.
What is the SMILES notation for 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate?
The canonical SMILES for 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate is O=C(Nc1cccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1)c1ccco1.
What is the InChIKey of 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate?
The InChIKey is KAMUPKXDBRNVJB-YBFXNURJSA-M. The full InChI is InChI=1S/C18H13N3O5/c22-16-7-6-15(21(24)25)9-12(16)11-19-13-3-1-4-14(10-13)20-18(23)17-5-2-8-26-17/h1-11,22H,(H,20,23)/p-1/b19-11+.
What are the key properties of 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate?
2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate has a molecular weight of 350.31 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(furan-2-carbonylamino)phenyl]iminomethyl]-4-nitrophenolate is sourced from PubChem (CID 6964779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).