2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate

C19H16N3O6- — CID 7308211

IUPAC2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
SMILESCC(C)CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2C1=O
InChIInChI=1S/C19H17N3O6/c1-10(2)9-21-18(25)13-5-3-11(7-14(13)19(21)26)17(24)20-15-8-12(22(27)28)4-6-16(15)23/h3-8,10,23H,9H2,1-2H3,(H,20,24)/p-1
InChIKeyMMTODQJNBUCEIV-UHFFFAOYSA-M
MW382.35 g/mol
LogP2.17
Rot. Bonds5

About 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate

2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate (PubChem CID 7308211) has the molecular formula C19H16N3O6- and a molecular weight of 382.35 g/mol. Its IUPAC name is 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate.

Molecular Properties

Compound Name2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
PubChem CID7308211
Molecular FormulaC19H16N3O6-
Molecular Weight382.35 g/mol
Exact Mass382.10
IUPAC Name2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate
SMILESCC(C)CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2C1=O
InChIInChI=1S/C19H17N3O6/c1-10(2)9-21-18(25)13-5-3-11(7-14(13)19(21)26)17(24)20-15-8-12(22(27)28)4-6-16(15)23/h3-8,10,23H,9H2,1-2H3,(H,20,24)/p-1
InChIKeyMMTODQJNBUCEIV-UHFFFAOYSA-M
XLogP2.17
TPSA132.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(furan-2-ylmethyl)-N-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 39753467
5-methyl-2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoate
CID 7309248
N-(2-fluoro-5-nitrophenyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55363324
2-butyl-N-(2-chloro-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320735
N-(2,5-dimethoxyphenyl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 1330294
N-tert-butyl-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 9320739
N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767410
2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4-nitrophenolate
CID 7375552
2-(2,6-diethylphenyl)-N-(2-methoxy-4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 108767423
N-(5,6-dimethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108751632
N-(1H-indol-6-yl)-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 39354797
2-(2-methyl-5-nitrophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 6943725

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate?
The IUPAC name of 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate (CID 7308211) is 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate.
What is the SMILES notation for 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate?
The canonical SMILES for 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate is CC(C)CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2C1=O.
What is the InChIKey of 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate?
The InChIKey is MMTODQJNBUCEIV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N3O6/c1-10(2)9-21-18(25)13-5-3-11(7-14(13)19(21)26)17(24)20-15-8-12(22(27)28)4-6-16(15)23/h3-8,10,23H,9H2,1-2H3,(H,20,24)/p-1.
What are the key properties of 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate?
2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate has a molecular weight of 382.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methylpropyl)-1,3-dioxoisoindole-5-carbonyl]amino]-4-nitrophenolate is sourced from PubChem (CID 7308211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).