CID 89250322

C11H13BBrN5O — CID 89250322

IUPAC—
SMILES[B]c1cc(C(=O)NCCCc2cnc(N)[nH]2)[nH]c1Br
InChIInChI=1S/C11H13BBrN5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h4-5,18H,1-3H2,(H,15,19)(H3,14,16,17)
InChIKeyZJPBVWVZNWJSAN-UHFFFAOYSA-N
MW321.98 g/mol
LogP0.24
Rot. Bonds5

About CID 89250322

CID 89250322 (PubChem CID 89250322) has the molecular formula C11H13BBrN5O and a molecular weight of 321.98 g/mol.

Molecular Properties

Compound NameCID 89250322
PubChem CID89250322
Molecular FormulaC11H13BBrN5O
Molecular Weight321.98 g/mol
Exact Mass321.04
IUPAC Name—
SMILES[B]c1cc(C(=O)NCCCc2cnc(N)[nH]2)[nH]c1Br
InChIInChI=1S/C11H13BBrN5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h4-5,18H,1-3H2,(H,15,19)(H3,14,16,17)
InChIKeyZJPBVWVZNWJSAN-UHFFFAOYSA-N
XLogP0.24
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.98
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-(2-amino-1H-imidazol-5-yl)propylurea;hydrochloride
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N-[3-(2-amino-1H-imidazol-5-yl)propyl]-1-methylimidazole-2-carboxamide
CID 25228950
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-(4-bromophenyl)pyrrole-2-carboxamide
CID 25195271
N-[3-(2-amino-1H-imidazol-5-yl)propyl]-4,5-dibromo-1-ethylpyrrole-2-carboxamide;hydrochloride
CID 25229183
5-(2-amino-1H-imidazol-5-yl)-N-hexylpentanamide
CID 25178089
5-(2-amino-1H-imidazol-5-yl)-N-hexylpentanamide;hydrochloride
CID 25178088
N-[3-(2-amino-3-methylimidazol-4-yl)-3-oxopropyl]-4,5-dibromo-1H-pyrrole-2-carboxamide
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(5S,6S)-N-[3-(2-amino-1H-imidazol-5-yl)propyl]-7,9-dibromo-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
CID 102057276
2-amino-5-(2-amino-1H-imidazol-5-yl)pentanoic acid
CID 46237591
5-heptadecyl-1H-imidazol-2-amine
CID 25178085
4,5-dibromo-N-(3,3-dihydroxypropyl)-1H-pyrrole-2-carboxamide
CID 59563535

Frequently Asked Questions

What is the IUPAC name of CID 89250322?
The IUPAC name of CID 89250322 (CID 89250322) is not available.
What is the SMILES notation for CID 89250322?
The canonical SMILES for CID 89250322 is [B]c1cc(C(=O)NCCCc2cnc(N)[nH]2)[nH]c1Br.
What is the InChIKey of CID 89250322?
The InChIKey is ZJPBVWVZNWJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BBrN5O/c12-7-4-8(18-9(7)13)10(19)15-3-1-2-6-5-16-11(14)17-6/h4-5,18H,1-3H2,(H,15,19)(H3,14,16,17).
What are the key properties of CID 89250322?
CID 89250322 has a molecular weight of 321.98 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89250322 is sourced from PubChem (CID 89250322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).