N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide

C11H12BrN5O — CID 6439099

IUPACN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc(/C=C/CNC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C11H12BrN5O/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8/h1-2,4-6,15H,3H2,(H,14,18)(H3,13,16,17)/b2-1+
InChIKeyKHJREOQCERRAME-OWOJBTEDSA-N
MW310.16 g/mol
LogP1.53
Rot. Bonds4

About N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 6439099) has the molecular formula C11H12BrN5O and a molecular weight of 310.16 g/mol. Its IUPAC name is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID6439099
Molecular FormulaC11H12BrN5O
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESNc1ncc(/C=C/CNC(=O)c2cc(Br)c[nH]2)[nH]1
InChIInChI=1S/C11H12BrN5O/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8/h1-2,4-6,15H,3H2,(H,14,18)(H3,13,16,17)/b2-1+
InChIKeyKHJREOQCERRAME-OWOJBTEDSA-N
XLogP1.53
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 6439099) is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide is Nc1ncc(/C=C/CNC(=O)c2cc(Br)c[nH]2)[nH]1.
What is the InChIKey of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is KHJREOQCERRAME-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H12BrN5O/c12-7-4-9(15-5-7)10(18)14-3-1-2-8-6-16-11(13)17-8/h1-2,4-6,15H,3H2,(H,14,18)(H3,13,16,17)/b2-1+.
What are the key properties of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 310.16 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 6439099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).