(5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione

C11H9BrN4O3 — CID 10805953

IUPAC(5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIInChI=1S/C11H9BrN4O3/c12-6-3-5-4(7-10(18)16-11(19)15-7)1-2-13-9(17)8(5)14-6/h3,14H,1-2H2,(H,13,17)(H2,15,16,18,19)/b7-4-
InChIKeyLEWMERXWKZWRBX-DAXSKMNVSA-N
MW325.12 g/mol
LogP0.46
Rot. Bonds

About (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione

(5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione (PubChem CID 10805953) has the molecular formula C11H9BrN4O3 and a molecular weight of 325.12 g/mol. Its IUPAC name is (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione
PubChem CID10805953
Molecular FormulaC11H9BrN4O3
Molecular Weight325.12 g/mol
Exact Mass323.99
IUPAC Name(5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione
SMILESO=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIInChI=1S/C11H9BrN4O3/c12-6-3-5-4(7-10(18)16-11(19)15-7)1-2-13-9(17)8(5)14-6/h3,14H,1-2H2,(H,13,17)(H2,15,16,18,19)/b7-4-
InChIKeyLEWMERXWKZWRBX-DAXSKMNVSA-N
XLogP0.46
TPSA103.09 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Hymenialdisine
CID 135413546
Debromohymenialdisine
CID 135451156
Hymenialdisine, 9
CID 135419232
(Z)-3-Bromohymenialdisine
CID 135471783
2-Bromoaldisin
CID 11064594
Hymenialdisine, 16
CID 136013314
(4E)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-2-bromo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 135413555
Spongiacidin C
CID 10634145
(4E)-4-(2-amino-4-oxo-1H-imidazol-5-ylidene)-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-8-one
CID 135451582
Hymenialdisine, 17
CID 136013312
Hymenialdisine, 18
CID 136013313
Hymenialdisine 2
CID 135897727

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione (CID 10805953) is (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione is O=C1NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1.
What is the InChIKey of (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione?
The InChIKey is LEWMERXWKZWRBX-DAXSKMNVSA-N. The full InChI is InChI=1S/C11H9BrN4O3/c12-6-3-5-4(7-10(18)16-11(19)15-7)1-2-13-9(17)8(5)14-6/h3,14H,1-2H2,(H,13,17)(H2,15,16,18,19)/b7-4-.
What are the key properties of (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione?
(5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione has a molecular weight of 325.12 g/mol, XLogP of 0.46, 0 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-bromo-8-oxo-1,5,6,7-tetrahydropyrrolo[2,3-c]azepin-4-ylidene)imidazolidine-2,4-dione is sourced from PubChem (CID 10805953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).