5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C16H18N4O4 — CID 170700896

IUPAC5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=N\N=C/c2[nH]c(C)c(C(=O)O)c2C)c(C)c1C(=O)O
InChIInChI=1S/C16H18N4O4/c1-7-11(19-9(3)13(7)15(21)22)5-17-18-6-12-8(2)14(16(23)24)10(4)20-12/h5-6,19-20H,1-4H3,(H,21,22)(H,23,24)/b17-5-,18-6-
InChIKeyHGRJXDBTQZNHDQ-OYUQAUEZSA-N
MW330.34 g/mol
LogP2.43
Rot. Bonds5

About 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 170700896) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID170700896
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(/C=N\N=C/c2[nH]c(C)c(C(=O)O)c2C)c(C)c1C(=O)O
InChIInChI=1S/C16H18N4O4/c1-7-11(19-9(3)13(7)15(21)22)5-17-18-6-12-8(2)14(16(23)24)10(4)20-12/h5-6,19-20H,1-4H3,(H,21,22)(H,23,24)/b17-5-,18-6-
InChIKeyHGRJXDBTQZNHDQ-OYUQAUEZSA-N
XLogP2.43
TPSA130.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 170700896) is 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(/C=N\N=C/c2[nH]c(C)c(C(=O)O)c2C)c(C)c1C(=O)O.
What is the InChIKey of 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is HGRJXDBTQZNHDQ-OYUQAUEZSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-7-11(19-9(3)13(7)15(21)22)5-17-18-6-12-8(2)14(16(23)24)10(4)20-12/h5-6,19-20H,1-4H3,(H,21,22)(H,23,24)/b17-5-,18-6-.
What are the key properties of 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 330.34 g/mol, XLogP of 2.43, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[(Z)-(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)methylidenehydrazinylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 170700896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).