3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one

C18H14N2O4 — CID 86261433

IUPAC3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\c1cc([N+](=O)[O-])ccc1C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O4/c1-10-7-8-12(20(23)24)9-15(10)19-11(2)16-17(21)13-5-3-4-6-14(13)18(16)22/h3-9,21H,1-2H3/b19-11+
InChIKeyVRMIGCAJVUQQEP-YBFXNURJSA-N
MW322.32 g/mol
LogP4.16
Rot. Bonds3

About 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one

3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one (PubChem CID 86261433) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one
PubChem CID86261433
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one
SMILESC/C(=N\c1cc([N+](=O)[O-])ccc1C)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C18H14N2O4/c1-10-7-8-12(20(23)24)9-15(10)19-11(2)16-17(21)13-5-3-4-6-14(13)18(16)22/h3-9,21H,1-2H3/b19-11+
InChIKeyVRMIGCAJVUQQEP-YBFXNURJSA-N
XLogP4.16
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'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-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one (CID 86261433) is 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one is C/C(=N\c1cc([N+](=O)[O-])ccc1C)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one?
The InChIKey is VRMIGCAJVUQQEP-YBFXNURJSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-10-7-8-12(20(23)24)9-15(10)19-11(2)16-17(21)13-5-3-4-6-14(13)18(16)22/h3-9,21H,1-2H3/b19-11+.
What are the key properties of 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one?
3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one has a molecular weight of 322.32 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[C-methyl-N-(2-methyl-5-nitrophenyl)carbonimidoyl]inden-1-one is sourced from PubChem (CID 86261433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).