3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one

C17H13N3O4 — CID 135675030

IUPAC3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H13N3O4/c1-10(18-19-11-6-8-12(9-7-11)20(23)24)15-16(21)13-4-2-3-5-14(13)17(15)22/h2-9,19,21H,1H3/b18-10+
InChIKeyWQLDTEZQKCVNKY-VCHYOVAHSA-N
MW323.31 g/mol
LogP3.55
Rot. Bonds4

About 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one

3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one (PubChem CID 135675030) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
PubChem CID135675030
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one
SMILESC/C(=N\Nc1ccc([N+](=O)[O-])cc1)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C17H13N3O4/c1-10(18-19-11-6-8-12(9-7-11)20(23)24)15-16(21)13-4-2-3-5-14(13)17(15)22/h2-9,19,21H,1H3/b18-10+
InChIKeyWQLDTEZQKCVNKY-VCHYOVAHSA-N
XLogP3.55
TPSA104.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'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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Related Compounds

1-hydroxy-N-(4-nitrophenyl)-3-oxoindene-2-carboxamide
CID 54689424
4-nitro-N-[(Z)-1-phenylethylideneamino]aniline
CID 6104616
N-[1-(1-hydroxy-3-oxoinden-2-yl)ethylideneamino]-2-nitrobenzamide
CID 170922650
N-[1-(1-hydroxy-3-oxoinden-2-yl)propylideneamino]-4-nitrobenzamide
CID 135516915
(1E)-N-(4-nitrophenyl)ethanehydrazonoyl chloride
CID 6518748
3-hydroxy-2-[(E)-C-methyl-N-[(Z)-(3-nitrophenyl)methylideneamino]carbonimidoyl]inden-1-one
CID 135848989
N-[1-(4-bromophenyl)ethylideneamino]-4-nitroaniline
CID 607339
4-hydroxy-1-methyl-3-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]quinolin-2-one
CID 135454223
4-nitro-N-(1-phenylpropan-2-ylideneamino)aniline
CID 4640620
4-nitro-N-[(E)-1-phenylpropan-2-ylideneamino]aniline
CID 6172968
N-(4-nitroanilino)ethanimidoyl cyanide
CID 150448638
N-[1-(2,4-dimethylphenyl)ethylideneamino]-4-nitroaniline
CID 3579160

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one (CID 135675030) is 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one is C/C(=N\Nc1ccc([N+](=O)[O-])cc1)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one?
The InChIKey is WQLDTEZQKCVNKY-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H13N3O4/c1-10(18-19-11-6-8-12(9-7-11)20(23)24)15-16(21)13-4-2-3-5-14(13)17(15)22/h2-9,19,21H,1H3/b18-10+.
What are the key properties of 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one?
3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one has a molecular weight of 323.31 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(E)-C-methyl-N-(4-nitroanilino)carbonimidoyl]inden-1-one is sourced from PubChem (CID 135675030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).