indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate

C14H13N3O5 — CID 23187753

IUPACindene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate
SMILESNNC(=O)c1ccc[nH]1.O.O=c1c(=O)c2ccccc2c1=O
InChIInChI=1S/C9H4O3.C5H7N3O.H2O/c10-7-5-3-1-2-4-6(5)8(11)9(7)12;6-8-5(9)4-2-1-3-7-4;/h1-4H;1-3,7H,6H2,(H,8,9);1H2
InChIKeyPJSFXEGWSMKVFV-UHFFFAOYSA-N
MW303.27 g/mol
LogP-1.41
Rot. Bonds1

About indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate

indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate (PubChem CID 23187753) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate.

Molecular Properties

Compound Nameindene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate
PubChem CID23187753
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Nameindene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate
SMILESNNC(=O)c1ccc[nH]1.O.O=c1c(=O)c2ccccc2c1=O
InChIInChI=1S/C9H4O3.C5H7N3O.H2O/c10-7-5-3-1-2-4-6(5)8(11)9(7)12;6-8-5(9)4-2-1-3-7-4;/h1-4H;1-3,7H,6H2,(H,8,9);1H2
InChIKeyPJSFXEGWSMKVFV-UHFFFAOYSA-N
XLogP-1.41
TPSA153.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 5-1.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

indene-1,2,3-trione;2-methylbenzohydrazide;hydrate
CID 19034309
N-naphthalen-1-yl-1H-pyrrole-2-carboxamide
CID 110461074
N-[(4-aminophenyl)methyl]-1H-pyrrole-2-carboxamide
CID 110480990
N-(2-hydroxyethoxy)-1H-pyrrole-2-carboxamide
CID 141207168
N-(2-amino-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 81483032
2-(1H-pyrrole-2-carbonylamino)oxyacetic acid
CID 63931399
N-(2-aminopropyl)-1H-pyrrole-2-carboxamide
CID 63732088
N-[2-(1H-indol-3-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 51210971
N-(1H-pyrrol-2-ylmethyl)-1H-pyrrole-2-carboxamide
CID 110445345
anthracene-9,10-dicarbohydrazide
CID 139611931
N-[(Z)-naphthalen-1-ylmethylideneamino]-1H-pyrrole-2-carboxamide
CID 9025460
N-[2-(methylaminomethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 43601088

Frequently Asked Questions

What is the IUPAC name of indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate?
The IUPAC name of indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate (CID 23187753) is indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate.
What is the SMILES notation for indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate?
The canonical SMILES for indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate is NNC(=O)c1ccc[nH]1.O.O=c1c(=O)c2ccccc2c1=O.
What is the InChIKey of indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate?
The InChIKey is PJSFXEGWSMKVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4O3.C5H7N3O.H2O/c10-7-5-3-1-2-4-6(5)8(11)9(7)12;6-8-5(9)4-2-1-3-7-4;/h1-4H;1-3,7H,6H2,(H,8,9);1H2.
What are the key properties of indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate?
indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate has a molecular weight of 303.27 g/mol, XLogP of -1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for indene-1,2,3-trione;1H-pyrrole-2-carbohydrazide;hydrate is sourced from PubChem (CID 23187753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).