(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one

C12H11BrN4O2 — CID 165065823

IUPAC(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one
SMILESNC1=N/C(=C2/CCNC(=O)C3=C2C=C(Br)C3)C(=O)N1
InChIInChI=1S/C12H11BrN4O2/c13-5-3-7-6(9-11(19)17-12(14)16-9)1-2-15-10(18)8(7)4-5/h3H,1-2,4H2,(H,15,18)(H3,14,16,17,19)/b9-6-
InChIKeyRYELOPLILGCOLR-TWGQIWQCSA-N
MW323.15 g/mol
LogP0.18
Rot. Bonds

About (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one

(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one (PubChem CID 165065823) has the molecular formula C12H11BrN4O2 and a molecular weight of 323.15 g/mol. Its IUPAC name is (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one.

Molecular Properties

Compound Name(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one
PubChem CID165065823
Molecular FormulaC12H11BrN4O2
Molecular Weight323.15 g/mol
Exact Mass322.01
IUPAC Name(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one
SMILESNC1=N/C(=C2/CCNC(=O)C3=C2C=C(Br)C3)C(=O)N1
InChIInChI=1S/C12H11BrN4O2/c13-5-3-7-6(9-11(19)17-12(14)16-9)1-2-15-10(18)8(7)4-5/h3H,1-2,4H2,(H,15,18)(H3,14,16,17,19)/b9-6-
InChIKeyRYELOPLILGCOLR-TWGQIWQCSA-N
XLogP0.18
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one?
The IUPAC name of (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one (CID 165065823) is (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one.
What is the SMILES notation for (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one?
The canonical SMILES for (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one is NC1=N/C(=C2/CCNC(=O)C3=C2C=C(Br)C3)C(=O)N1.
What is the InChIKey of (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one?
The InChIKey is RYELOPLILGCOLR-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H11BrN4O2/c13-5-3-7-6(9-11(19)17-12(14)16-9)1-2-15-10(18)8(7)4-5/h3H,1-2,4H2,(H,15,18)(H3,14,16,17,19)/b9-6-.
What are the key properties of (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one?
(5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one has a molecular weight of 323.15 g/mol, XLogP of 0.18, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(2-amino-5-oxo-1H-imidazol-4-ylidene)-7-bromo-2,3,4,8-tetrahydrocyclopenta[c]azepin-1-one is sourced from PubChem (CID 165065823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).