N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine

C18H17N5O2 — CID 7256065

IUPACN-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine
SMILESCc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H17N5O2/c1-13-10-15(14(2)22(13)16-6-4-3-5-7-16)11-20-21-18-9-8-17(12-19-18)23(24)25/h3-12H,1-2H3,(H,19,21)/b20-11+
InChIKeyLSICYZSYPLJLKI-RGVLZGJSSA-N
MW335.37 g/mol
LogP3.84
Rot. Bonds5

About N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine

N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine (PubChem CID 7256065) has the molecular formula C18H17N5O2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine
PubChem CID7256065
Molecular FormulaC18H17N5O2
Molecular Weight335.37 g/mol
Exact Mass335.14
IUPAC NameN-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine
SMILESCc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1
InChIInChI=1S/C18H17N5O2/c1-13-10-15(14(2)22(13)16-6-4-3-5-7-16)11-20-21-18-9-8-17(12-19-18)23(24)25/h3-12H,1-2H3,(H,19,21)/b20-11+
InChIKeyLSICYZSYPLJLKI-RGVLZGJSSA-N
XLogP3.84
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine?
The IUPAC name of N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine (CID 7256065) is N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine is Cc1cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine?
The InChIKey is LSICYZSYPLJLKI-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H17N5O2/c1-13-10-15(14(2)22(13)16-6-4-3-5-7-16)11-20-21-18-9-8-17(12-19-18)23(24)25/h3-12H,1-2H3,(H,19,21)/b20-11+.
What are the key properties of N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine?
N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine has a molecular weight of 335.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-5-nitropyridin-2-amine is sourced from PubChem (CID 7256065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).