3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

C18H13N4O6- — CID 7991707

IUPAC3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C18H14N4O6/c1-10-5-4-8-13(22(27)28)15(10)19-14(23)9-21-17(24)12-7-3-2-6-11(12)16(20-21)18(25)26/h2-8H,9H2,1H3,(H,19,23)(H,25,26)/p-1
InChIKeyFYCMLHSAHMQZKI-UHFFFAOYSA-M
MW381.32 g/mol
LogP0.62
Rot. Bonds5

About 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate

3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (PubChem CID 7991707) has the molecular formula C18H13N4O6- and a molecular weight of 381.32 g/mol. Its IUPAC name is 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.

Molecular Properties

Compound Name3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
PubChem CID7991707
Molecular FormulaC18H13N4O6-
Molecular Weight381.32 g/mol
Exact Mass381.08
IUPAC Name3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C18H14N4O6/c1-10-5-4-8-13(22(27)28)15(10)19-14(23)9-21-17(24)12-7-3-2-6-11(12)16(20-21)18(25)26/h2-8H,9H2,1H3,(H,19,23)(H,25,26)/p-1
InChIKeyFYCMLHSAHMQZKI-UHFFFAOYSA-M
XLogP0.62
TPSA147.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2390214
3-[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 4041751
3-[2-(2-chloroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate
CID 2351837
4-oxo-3-[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl]phthalazine-1-carboxylate
CID 2689870
4-oxo-3-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]phthalazine-1-carboxylate
CID 2379329
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7676808
3-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-methyl-4-oxophthalazine-1-carboxamide
CID 18156568
3-ethyl-4-oxophthalazine-1-carboxylate
CID 2388830
3-[2-(2,6-difluoroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2470512
3-[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2689558
N-(2,6-dimethylphenyl)-2-(4-morpholin-4-yl-1-oxophthalazin-2-yl)acetamide
CID 53137060

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The IUPAC name of 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate (CID 7991707) is 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate.
What is the SMILES notation for 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The canonical SMILES for 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is Cc1cccc([N+](=O)[O-])c1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
The InChIKey is FYCMLHSAHMQZKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N4O6/c1-10-5-4-8-13(22(27)28)15(10)19-14(23)9-21-17(24)12-7-3-2-6-11(12)16(20-21)18(25)26/h2-8H,9H2,1H3,(H,19,23)(H,25,26)/p-1.
What are the key properties of 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate?
3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate has a molecular weight of 381.32 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylate is sourced from PubChem (CID 7991707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).