N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine

C18H16BrN5O2 — CID 126107569

IUPACN-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5O2/c1-12-10-14(13(2)23(12)16-7-5-15(19)6-8-16)11-21-22-18-17(24(25)26)4-3-9-20-18/h3-11H,1-2H3,(H,20,22)/b21-11+
InChIKeyWJUAEERPYFHBEP-SRZZPIQSSA-N
MW414.26 g/mol
LogP4.61
Rot. Bonds5

About N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine

N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine (PubChem CID 126107569) has the molecular formula C18H16BrN5O2 and a molecular weight of 414.26 g/mol. Its IUPAC name is N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
PubChem CID126107569
Molecular FormulaC18H16BrN5O2
Molecular Weight414.26 g/mol
Exact Mass413.05
IUPAC NameN-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine
SMILESCc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C18H16BrN5O2/c1-12-10-14(13(2)23(12)16-7-5-15(19)6-8-16)11-21-22-18-17(24(25)26)4-3-9-20-18/h3-11H,1-2H3,(H,20,22)/b21-11+
InChIKeyWJUAEERPYFHBEP-SRZZPIQSSA-N
XLogP4.61
TPSA85.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.26
LogP ≤ 54.61
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The IUPAC name of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine (CID 126107569) is N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine.
What is the SMILES notation for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The canonical SMILES for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine is Cc1cc(/C=N/Nc2ncccc2[N+](=O)[O-])c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
The InChIKey is WJUAEERPYFHBEP-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H16BrN5O2/c1-12-10-14(13(2)23(12)16-7-5-15(19)6-8-16)11-21-22-18-17(24(25)26)4-3-9-20-18/h3-11H,1-2H3,(H,20,22)/b21-11+.
What are the key properties of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine?
N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine has a molecular weight of 414.26 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-nitropyridin-2-amine is sourced from PubChem (CID 126107569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).