N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide

C11H12BrN5O2 — CID 162996635

IUPACN-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC(=CCCNC(=O)c2cc(Br)c[nH]2)C(=O)N1
InChIInChI=1S/C11H12BrN5O2/c12-6-4-8(15-5-6)9(18)14-3-1-2-7-10(19)17-11(13)16-7/h2,4-5,15H,1,3H2,(H,14,18)(H3,13,16,17,19)
InChIKeyPCZQPMTVYGOGDF-UHFFFAOYSA-N
MW326.15 g/mol
LogP0.23
Rot. Bonds4

About N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 162996635) has the molecular formula C11H12BrN5O2 and a molecular weight of 326.15 g/mol. Its IUPAC name is N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID162996635
Molecular FormulaC11H12BrN5O2
Molecular Weight326.15 g/mol
Exact Mass325.02
IUPAC NameN-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNC1=NC(=CCCNC(=O)c2cc(Br)c[nH]2)C(=O)N1
InChIInChI=1S/C11H12BrN5O2/c12-6-4-8(15-5-6)9(18)14-3-1-2-7-10(19)17-11(13)16-7/h2,4-5,15H,1,3H2,(H,14,18)(H3,13,16,17,19)
InChIKeyPCZQPMTVYGOGDF-UHFFFAOYSA-N
XLogP0.23
TPSA112.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 162996635) is N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide is NC1=NC(=CCCNC(=O)c2cc(Br)c[nH]2)C(=O)N1.
What is the InChIKey of N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is PCZQPMTVYGOGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O2/c12-6-4-8(15-5-6)9(18)14-3-1-2-7-10(19)17-11(13)16-7/h2,4-5,15H,1,3H2,(H,14,18)(H3,13,16,17,19).
What are the key properties of N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 326.15 g/mol, XLogP of 0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-amino-5-oxo-1H-imidazol-4-ylidene)propyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 162996635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).