3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one

C20H15N5O5 — CID 135499248

IUPAC3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N/Nc1ccccc1)C(O)c1ccco1
InChIInChI=1S/C20H15N5O5/c26-19(16-7-4-10-30-16)17(24-23-12-5-2-1-3-6-12)18-20(27)22-15-11-13(25(28)29)8-9-14(15)21-18/h1-11,19,23,26H,(H,22,27)/b24-17-
InChIKeyHTIXPTBDACLMKL-ULJHMMPZSA-N
MW405.37 g/mol
LogP2.97
Rot. Bonds6

About 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one

3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (PubChem CID 135499248) has the molecular formula C20H15N5O5 and a molecular weight of 405.37 g/mol. Its IUPAC name is 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
PubChem CID135499248
Molecular FormulaC20H15N5O5
Molecular Weight405.37 g/mol
Exact Mass405.11
IUPAC Name3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one
SMILESO=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N/Nc1ccccc1)C(O)c1ccco1
InChIInChI=1S/C20H15N5O5/c26-19(16-7-4-10-30-16)17(24-23-12-5-2-1-3-6-12)18-20(27)22-15-11-13(25(28)29)8-9-14(15)21-18/h1-11,19,23,26H,(H,22,27)/b24-17-
InChIKeyHTIXPTBDACLMKL-ULJHMMPZSA-N
XLogP2.97
TPSA146.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The IUPAC name of 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one (CID 135499248) is 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is O=c1[nH]c2cc([N+](=O)[O-])ccc2nc1/C(=N/Nc1ccccc1)C(O)c1ccco1.
What is the InChIKey of 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
The InChIKey is HTIXPTBDACLMKL-ULJHMMPZSA-N. The full InChI is InChI=1S/C20H15N5O5/c26-19(16-7-4-10-30-16)17(24-23-12-5-2-1-3-6-12)18-20(27)22-15-11-13(25(28)29)8-9-14(15)21-18/h1-11,19,23,26H,(H,22,27)/b24-17-.
What are the key properties of 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one?
3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one has a molecular weight of 405.37 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-N-anilino-C-[furan-2-yl(hydroxy)methyl]carbonimidoyl]-7-nitro-1H-quinoxalin-2-one is sourced from PubChem (CID 135499248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).