2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid

C16H13N5O5 — CID 141183816

IUPAC2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)c(C)c1C(=O)O
InChIInChI=1S/C16H13N5O5/c1-7-12(18-8(2)13(7)16(23)24)6-17-20-14-10-5-9(21(25)26)3-4-11(10)19-15(14)22/h3-6,18H,1-2H3,(H,23,24)(H,19,20,22)
InChIKeyWAZBEQAOFLZGOV-UHFFFAOYSA-N
MW355.31 g/mol
LogP2.01
Rot. Bonds4

About 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid

2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid (PubChem CID 141183816) has the molecular formula C16H13N5O5 and a molecular weight of 355.31 g/mol. Its IUPAC name is 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid
PubChem CID141183816
Molecular FormulaC16H13N5O5
Molecular Weight355.31 g/mol
Exact Mass355.09
IUPAC Name2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)c(C)c1C(=O)O
InChIInChI=1S/C16H13N5O5/c1-7-12(18-8(2)13(7)16(23)24)6-17-20-14-10-5-9(21(25)26)3-4-11(10)19-15(14)22/h3-6,18H,1-2H3,(H,23,24)(H,19,20,22)
InChIKeyWAZBEQAOFLZGOV-UHFFFAOYSA-N
XLogP2.01
TPSA150.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.31
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', '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

(3E)-3-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one
CID 135949779
(3Z)-3-[(Z)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-5-methyl-1H-indol-2-one
CID 135722660
5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
CID 170700896
methyl 9-[[5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]nonanoate
CID 136624665
(3Z)-3-[(Z)-(4-nitrophenyl)methylidenehydrazinylidene]-1H-indol-2-one
CID 135603924
5-bromo-3-[(E)-[2-(difluoromethoxy)-5-nitrophenyl]methylidenehydrazinylidene]-1H-indol-2-one
CID 172917695
(3Z)-3-[(Z)-[(3E)-2-morpholin-4-yl-3-[(3-nitrophenyl)methylidene]cyclopenten-1-yl]methylidenehydrazinylidene]-5-nitro-1H-indol-2-one
CID 136747958
2,4-dimethyl-5-[(2-oxo-5-phenyl-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylic acid
CID 68789954
N-[5-(2-aminoanilino)-5-oxopentyl]-5-[(E)-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 135884511
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069
3-(4-tert-butylphenyl)imino-5-nitro-1H-indol-2-one
CID 135799773
3-(4-benzylpiperazin-1-yl)imino-5-nitro-1H-indol-2-one
CID 135412395

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid (CID 141183816) is 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=NN=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)c(C)c1C(=O)O.
What is the InChIKey of 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid?
The InChIKey is WAZBEQAOFLZGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O5/c1-7-12(18-8(2)13(7)16(23)24)6-17-20-14-10-5-9(21(25)26)3-4-11(10)19-15(14)22/h3-6,18H,1-2H3,(H,23,24)(H,19,20,22).
What are the key properties of 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid?
2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid has a molecular weight of 355.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[[(5-nitro-2-oxo-1H-indol-3-ylidene)hydrazinylidene]methyl]-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 141183816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).