2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine

C18H20N6O3 — CID 88882386

IUPAC2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine
SMILESCC(C)C(=O)c1ccccc1-n1c(/C=C/C=N\N=C(N)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O3/c1-12(2)17(25)14-7-3-4-8-15(14)23-13(9-10-16(23)24(26)27)6-5-11-21-22-18(19)20/h3-12H,1-2H3,(H4,19,20,22)/b6-5+,21-11-
InChIKeyZVWIMCDMOXPHMU-CRCVKQFASA-N
MW368.40 g/mol
LogP2.50
Rot. Bonds7

About 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine

2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine (PubChem CID 88882386) has the molecular formula C18H20N6O3 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine.

Molecular Properties

Compound Name2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine
PubChem CID88882386
Molecular FormulaC18H20N6O3
Molecular Weight368.40 g/mol
Exact Mass368.16
IUPAC Name2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine
SMILESCC(C)C(=O)c1ccccc1-n1c(/C=C/C=N\N=C(N)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H20N6O3/c1-12(2)17(25)14-7-3-4-8-15(14)23-13(9-10-16(23)24(26)27)6-5-11-21-22-18(19)20/h3-12H,1-2H3,(H4,19,20,22)/b6-5+,21-11-
InChIKeyZVWIMCDMOXPHMU-CRCVKQFASA-N
XLogP2.50
TPSA141.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_imine_B(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine?
The IUPAC name of 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine (CID 88882386) is 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine.
What is the SMILES notation for 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine?
The canonical SMILES for 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine is CC(C)C(=O)c1ccccc1-n1c(/C=C/C=N\N=C(N)N)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine?
The InChIKey is ZVWIMCDMOXPHMU-CRCVKQFASA-N. The full InChI is InChI=1S/C18H20N6O3/c1-12(2)17(25)14-7-3-4-8-15(14)23-13(9-10-16(23)24(26)27)6-5-11-21-22-18(19)20/h3-12H,1-2H3,(H4,19,20,22)/b6-5+,21-11-.
What are the key properties of 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine?
2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine has a molecular weight of 368.40 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(E)-3-[1-[2-(2-methylpropanoyl)phenyl]-5-nitropyrrol-2-yl]prop-2-enylidene]amino]guanidine is sourced from PubChem (CID 88882386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).